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Publications
127. "Characterizing
the Surface Compositions of Supported Bimetallic PtSn Clusters: Effects
of Cluster-Support Interactions and Surface Adsorbates," F. Li, A. S. Ahsen, S. C. Ammal, M. Qiao, T. D. Maddumapatabandi, S. Beniwal, A. Heyden, D. A. Chen*, Surface Science, XX, XXX-XXX (2024). PDF
126. "Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties," M. Bello, O. H. Bamidele, G. Terejanu*, A. Heyden*, ACS Catalysis, 14, 15528-15544 (2024). PDF
125. "Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces," M. Zare, D. Sahsah, M. Saleheen, J. Behler, A. Heyden*, J. Chem. Theory Comput., 20, 8247-8260 (2024). PDF
124. "Polyolefin Melt-Phase Effects on Alkane Hydrogenolysis over Pt Catalysts," M. Zare, D. Sahsah, O. H. Bamidele, A. Heyden*, Chem Catalysis, 4, 101093 (2024). PDF
123. "Machine Learning Accelerated First-Principles Study of the Hydrodeoxygenation of Propanoic Acid," W. Yang, K. E. Abdelfatah, S. K. Kundu, B. Rajbanshi, G. A. Terejanu*, A. Heyden*, ACS Catalysis, 14, 10148-10163 (2024). PDF
122. "A Redox-Reversible A/B-site Co-doped BaFeO3 Electrode for Direct Hydrocarbon Solid Oxide Fuel Cells," H. Li, W. Wang, K. Zhao, K.-Y. Park, T. Lee, R. B. Dizaj, A. Heyden, D. Ding, F. Chen*, J. Mater. Chem. A, 12, 14087 (2024). PDF
121. "First principles material screening and trend discovery for the development of perovskite electrolytes for proton-conducting solid oxide fuel cells," N. A. Szaro, S. C. Ammal, F. Chen, A. Heyden*, J. Power Sources, 603, 234411 (2024). PDF
120. "Invariant Molecular Representations for Heterogeneous Catalysis," J. Chowdhury, C. Fricke, O. Bamidele, M. Bello, W. Yang, A. Heyden*, G. Terejanu*, J. Chem. Inf. Model., 64, 327-339 (2024). PDF
119. "Population Balance Equations for Reactive Separation in Polymer Upcycling," C. A. Kim, C. A. Sahasrabudhe, Y.-Y. Wang, R. Yappert, A. Heyden, W. Huang, A. D. Sadow, B. Peters*, Langmuir, 40, 4096-4107 (2024). PDF
118. "Benchmarking the accuracy of Density Functional Theory against the Random Phase Approximation for the ethane dehydrogenation network on Pt(111)," N. A. Szaro, M. Bello, C. H. Fricke, O. H. Bamidele, A. Heyden*, J. Phys. Chem. Lett., 14, 10769-10778 (2023). PDF
117. "Unlocking the potential of A-site Ca-doped LaCo0.2Fe0.8O3-d: A redox-stable cathode material enabling high current density in direct CO2 electrolysis," H. Li, W. Wang, M. Wang, K.-Y. Park, T. Lee, A. Heyden, D. Ding*, F. Chen*, ACS Appl. Mater. Interfaces, 15 (37), 43732-43744 (2023). PDF
116. "Analysis of thermodynamics, kinetics, and reaction pathways in the amination of secondary alcohols over Ru/SiO2," X. Gao, D. Sahsah, A. Heyden, J. Bond*, J. Catal., 424, 74-90 (2023). PDF
115. "Modeling the effect of surface platinum-tin alloys on propane dehydrogenation on platinum-tin catalysts," C. H. Fricke, O. H. Bamidele, M. Bello, J. Chowdhury, G. Terejanu*, A. Heyden*, ACS Catalysis, 13, 10627-10640 (2023). PDF
114. "Theoretical Investigation of the Electrochemical Oxidation of H2 and CO Fuels on a Ruddlesden-Popper SrLaFeO4-d Anode," N. A. Szaro, S. C. Ammal, F. Chen, A. Heyden*, ACS Appl. Mater. Interfaces 15, 30139-30151 (2023). PDF
113. "Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol," M. Saleheen, O. Mamun, A. M. Verma, D. Sahsah, A. Heyden*, J. Catal., 425, 212-232 (2023). PDF
112. "Active Site Identification for Glycerol Hydrodeoxygenation over the Oxygen Modified Molybdenum Carbide Surface," S. Ammal, A. Heyden*, ACS Catalysis, 13, 7499-7513 (2023). PDF
111. "Improved cell performance and sulphur tolerance using A-site substituted Sr2Fe1.4Ni0.1Mo0.5O6-d anodes for solid-oxide fuel cells," H. Li, W. Wang, J. Lin, K. Y. Park, T. Lee, A. Heyden, D. Ding, F. Chen*, Clean Energy, 7(1), 70-83 (2023). PDF
110. "Ultrasmall amorphous zirconia nanoparticles catalyze carbon-carbon bond hydrogenolysis," S. Chen, A. Tennakoon, K.-E. You, A. L. Paterson, R. Yappert, S. Alayoglu, L. Fang, X. Wu, T. Y. Zhao, M. P. Lapak, M. Saravanan, R. A. Hackler, Y.-Y. Wang, L. Qi, M. Delferro, T. Li, B. Lee, B. Peters, K. R. Poeppelmeier, S. C. Ammal, C. R. Bowers, F. A. Perras, A. Heyden*, A. D. Sadow*, W. Huang*, Nat. Catal. 6, 161-173 (2023). PDF
109. "Dilute limit alloy Pd-Cu bimetallic catalysts prepared by simultaneous strong electrostatic adsorption: a combined infrared spectroscopic and density functional theory investigation," L. T. De Castro, D. Sahsah, A. Heyden, J. R. Regalbuto, C. T. Williams*, J. Phys. Chem. C 126, 11111-11128 (2022). PDF
108. "Liquid phase effects on adsorption processes in heterogeneous catalysis," M. Zare, M. Saleheen, N. Singh, M. J. Uline, M. Faheem, A. Heyden*, JACS Au 2, 2119-2134 (2022). PDF
107. "Understanding selective hydrodeoxygenation of 1,2- and 1,3-propanediol on Cu/Mo2C via multiscale modeling," K.-E. You, S. Ammal, Z. Lin, A. Heyden*, ACS Catalysis 12, 4581-4596 (2022). PDF
106. "Supported bifunctional molybdenum oxide-palladium catalysts for selective hydrodeoxygenation of biomass-derived polyols and 1,4-anhydroerythritol," S. Albarracin-Suazo, L. Freitas de Lima e Freitas, B. MacQueen, A. Heyden, J. Lauterbach, E. Nikolla, Y. Pagán-Torres*, ACS Sustain. Chem. Eng. 10, 5719-5727 (2022). PDF
105. "Size-controlled nanoparticles embedded in a mesoporous architecture leading to efficient and selective hydrogenolysis for polyolefins," X. Wu, A. Tennakoon, R. Yappert, M. Esveld, M. Ferrandon, R. Hackler, A. LaPointe, A. Heyden, M. Delferro, B. Peters*, A. Sadow*, W. Huang*, J. Am. Chem. Soc. 144, 5323-5334 (2022). PDF
104. "Propane Dehydrogenation on Platinum Catalysts: Identifying the Active Sites through Bayesian Analysis," C. Fricke, B. Rajbanshi, E. Walker, G. Terejanu*, A. Heyden*, ACS Catalysis 12, 2487-2498 (2022). PDF
103. "Unraveling unique surface chemistry of transition metal nitrides in controlling selective C-O bond scission pathways of glycerol," Z. Lin, S. C. Ammal, S. R. Denny, S. A. Rykov, K.-E. You, A. Heyden*, J. G. Chen*, J. Am. Chem. Soc. Au 2, 2, 367-379 (2022). PDF
102. "Probing surface-adsorbate interactions through active particle dynamics," B. Greydanus, M. Saleheen, H. Wu, A. Heyden, J. Medlin, D. Schwartz*, J. Colloid Interface Sci. 614, 425-435 (2022). PDF
101. "First principles study of the oxygen defect formation and oxide ion migration in (Sr1-xPrx)2FeO4+/-d," N. Szaro, S. Ammal, F. Chen, A. Heyden*, J. Power Sources 515, 230602 (2021). PDF
100. "Kinetic and mechanistic analysis of the hydrodeoxygenation of propanoic acid on Pt/SiO2," J. Gopeesingh, R. Zhu, R. Schuarca, W. Yang, A. Heyden, J. Bond*, Ind. Eng. Chem. Res. 60 (45), 16171-16187 (2021). PDF
99. "Aqueous-phase effects on ethanol decomposition over Ru-based catalysts," M. Zare, M. Saleheen, O. Mamun, A. Heyden*, Catal. Sci. Technol. 11, 6695-6707 (2021). PDF
98. "Computational investigation of the catalytic hydrodeoxygenation of propanoic acid over a Cu(111) surface," B. Rajbanshi, W. Yang, A. Yonge, S. K. Kundu, C. Fricke, A. Heyden*, J. Phys. Chem. C 125, 19276-19293 (2021). PDF
97. "Comparative study on the machine learning-based prediction of adsorption energies for ring and chain species on metal catalyst surfaces," A. J. Chowdhury, W. Yang, A. Heyden*, G. A. Terejanu*, J. Phys. Chem. C 125 (32), 17742-17748 (2021). PDF
96. "Surface structure sensitivity of hydrodeoxygenation of biomass-derived organic acids over palladium catalysts: A microkinetic modeling approach," S. K. Kundu, R. V. Solomon, W. Yang, E. Walker, O. Mamun, J. Q. Bond, A. Heyden*, Catal. Sci. Technol. 11, 6163-6181 (2021). PDF
95. "Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 in the presence of nitric oxide based on parameters obtained from first-principles calculations," S. Aranifard*, A. T. Bell, F. Keil, A. Heyden*, Catal. Sci. Technol. 11, 3539-3555 (2021). PDF
94. "Kinetics study of the hydrodeoxygenation of xylitol over a ReOx-Pd/CeO2 catalyst," B. MacQueen, M. Royko, B. S. Crandall, A. Heyden, Y. J. Pagan-Torres, J. Lauterbach*, Catalysts 11, 108 (2021). PDF
93. "Dependency of solvation effects on metal identity in surface reactions," M. Zare, M. Saleheen, S. K. Kundu, A. Heyden*, Commun. Chem. 3, 187 (2020). PDF
92. "Oxidation by use of electronic atomic monolayer-metal support interaction catalysts," A. Heyden, Y. Xi, U.S. Patent No.: 11534740. Filed: March 17, 2020. Date of Patent: December 27, 2022. PDF
91. "Catalytic Upcycling of High-Density Polyethylene via a Processive Mechanism," A. Tennakoon, X. Wu, A.L. Paterson, S. Patnaik, Y. Pei, A.M. LaPointe, S.C. Ammal, R.A. Hackler, A. Heyden, I.I. Slowing, G.W. Coates, M. Delferro, B. Peters, W. Huang*, A.D. Sadow*, F.A. Perras*, Nat. Catal. 3, 893-901 (2020). PDF
90. "Investigation of the reaction mechanism of the hydrodeoxygenation of propionic acid over a Rh(111) surface: A first principles study," W. Yang, R.V. Solomon, O. Mamun, J.Q. Bond, A. Heyden*, J. Catal. 391, 98-110 (2020). PDF
89. "Highly efficient deoxydehydration and hydrodeoxygenation on MoS2-supported transition metal atoms through a C-H activation mechanism," Y. Xi, A. Heyden*, ACS Catalysis 10, 11346-11355 (2020). Featured on the inside back cover of 19th issue. PDF
88. "Theoretical investigation of solvent effects on the hydrodeoxygenation of propionic acid over a Ni(111) catalyst model," M. Zare, R.V. Solomon, W. Yang, A. Yonge, A. Heyden*, J. Phys. Chem. C 124, 16488-16500 (2020). Emily Carter Festschrift issue. PDF
87. "Oxidative Dehydrogenation of Propane on the Oxygen Adsorbed Edges of Boron Nitride Nanoribbons," B. Rajbanshi, S. Saha, C. Fricke, S. C. Ammal, A. Heyden*, Catal. Sci. Tech. 10, 5181-5195 (2020). PDF
86. "Deoxydehydration of 1,4-anhydroerythritol over anatase TiO2(101)-supported ReOx and MoOx," Y. Xi, J. Lauterbach, Y. Pagan-Torres, A. Heyden*, Catal. Sci. Tech. 10, 3731-3738 (2020). PDF
85. "Preferential oxidation of CO in hydrogen at nonmetal active sites with high activity and selectivity," Y. Xi, A. Heyden*, ACS Catalysis 10, 5362-5370 (2020). PDF
84. "Understanding the Effect of Mo2C Support on the Activity of Cu for the Hydrodeoxygenation of Glycerol," K.-E. You, S. C. Ammal, Z. Lin, W. Wan, J. G. Chen, A. Heyden*, J. Catal. 388, 141-153 (2020). PDF
83. "In-Situ Oxygen Isotopic Exchange Vibrational Spectroscopy of Rhenium Oxide Surface Structures on Cerium Oxide," B. MacQueen, B. Ruiz-Yi, M. Royko, A. Heyden, Y. Pagan-Torres, C. Williams, J. Lauterbach*, J. Phys. Chem. C 124, 7174-7181 (2020). PDF
82. "Selective activation of methane C-H bond in the presence of methanol on metal oxide-supported single atoms," Y. Xi, A. Heyden*, J. Catal. 386, 12-18 (2020). PDF
81. "A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications," A.J. Chowdhury, W. Yang, K.E. Abdelfatah, M. Zare, A. Heyden*, G.A. Terejanu*, J. Chem. Theory Comput. 16, 2, 1105-1114 (2020). PDF
80. "Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt(111) surface in vapor and liquid phases," W. Yang, R.V. Solomon, J. Lu, O. Mamun, J.Q. Bond, A. Heyden*, J. Catal. 381, 547-560 (2020). PDF
79. "Prediction of transition state energies of hydrodeoxygenation reactions on transition metal surfaces based on machine learning," K. Abdelfatah, W. Yang, R.V. Solomon, B. Rajbanshi, A. Chowdhury, M. Zare, S. Kundu, A. Yonge, A. Heyden*, G. Terejanu*, J. Phys. Chem. C 123, 29804-29810 (2019). PDF
78. "Investigation of Solvent Effects on the Hydrodeoxygenation of Guaiacol over Ru Catalysts," M. Saleheen, A.M. Verma, O. Mamun, J. Lu, A. Heyden*, Catal. Sci. Tech. 9, 6253-6273 (2019). Selected as 2019 HOT Catalysis Science & Technology article PDF
77. "Upcycling Single-Use Polyethylene into High-Quality Liquid Products," G. Celik, R.M. Kennedy, R.A. Hackler, M. Ferrandon, A. Tennakoon, S. Patnaik, A.M. LaPointe, S.C. Ammal, A. Heyden, F.A.Perras, M. Pruski, S. Scott, K.R. Poeppelmeier*, A.D. Sadow*, M. Delferro*, ACS Cent. Sci. 5, 11, 1795-1803 (2019). PDF
76. "Investigation of solvent effects in the hydrodeoxygenation of levulinic acid to g-valerolactone over Ru catalysts," O. Mamun, M. Saleheen, J. Q. Bond, A. Heyden*, J. Catal. 379, 164-179 (2019). PDF
75. "Computational Investigation of Aqueous-Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111)," M. Saleheen, M. Zare, M. Faheem, A. Heyden*, J. Phys. Chem. C 123, 19052-19065 (2019). PDF
74. "Understanding the Nature and Activity of Supported Platinum Catalysts for the Water-Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single Atom Cations," S. C. Ammal, A. Heyden*, ACS Catalysis 9, 7721-7740 (2019). PDF
73. "Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis," S. Matera*, W. Schneider*, A. Heyden*, A. Savara*, ACS Catalysis 9, 6624-6647 (2019). PDF
72. "Direct Oxidation of Methane to Methanol Enabled by Electronic Atomic Monolayer-metal Support Interaction," Y. Xi, A. Heyden*, ACS Catalysis 9, 6073-6079 (2019). PDF
71. "Optimum Reaction Conditions for 1,4-Anhydroerythritol and Xylitol Hydrodeoxygenation over a ReOx-Pd/CeO2 Catalyst via Design of Experiments," B. MacQueen, E. Barrow, G. Rivera Castro, Y. Pagan-Torres, A. Heyden, J. Lauterbach*, Ind. Eng. Chem. Res. 58, 8681-8689 (2019). PDF
70. "Microkinetic analysis of acetone hydrogenation over Pt/SiO2," X. Gao, A. Heyden, O. Abdelrahman, J. Q. Bond*, J. Catal. 374, 183-198 (2019). PDF
69. "Removal of contaminants of emerging concern by metal-organic framework nanoadsorbents: A review," L. Joseph, B.-M. Jun, M. Jang, C.M. Park, J.C. Munoz-Senmache, A.J. Hernandez-Maldonado, A. Heyden, M. Yu, Y. Yoon*, Chem. Eng J. 369, 928-946 (2019). PDF
68. "Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces using Machine Learning," A. Chowdhury, W. Yang, E. Walker, O. Mamun, A. Heyden*, G. Terejanu*, J. Phys. Chem. C 122, 28142-28150 (2018). ACS Editors' Choice PDF
67. "Controlling reaction pathways of selective C-O bond cleavage of glycerol," W. Wan, S.C. Ammal, Z. Lin, K. You, A. Heyden*, J. Chen*, Nat. Commun. 9, 4612 (2018). Editors' Highlight PDF
66. "Mechanistic study of the ceria supported, Re-catalyzed deoxydehydration of vicinal OH groups," Y. Xi, W. Yang, S.C. Ammal, J. Lauterbach, Y. Pagan-Torres A. Heyden*, Catal. Sci. Tech. 8, 5750-5762 (2018). Featured on the inside back cover of 22nd issue. PDF
65. "Identifying Active Sites of the Water-Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty," E. A. Walker, D. Mitchell, G.A. Terejanu*, A. Heyden*, ACS Catalysis 8, 3990-3998 (2018). PDF
64. "Liquid Phase Modeling in Heterogeneous Catalysis," M. Saleheen, A. Heyden*, ACS Catalysis 8, 2188-2194 (2018). PDF
63. "Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction," S.C. Ammal, A. Heyden*, Chem. Ing. Tech. 89 (10), 1343-1349 (2017). PDF
62. "Importance of Angelica Lactone Formation in the Hydrodeoxygenation of Levulinic Acid to g-Valerolactone over a Ru(0001) Model Surface," O. Mamun, M. Saleheen, J. Q. Bond, A. Heyden*, J. Phys. Chem. C 121 (34), 18746-18761 (2017). PDF
61. "Electronic Properties of Bimetallic Metal-Organic Frameworks (MOFs): Tailoring Density of Electronic States Through MOF Modularity," E. A. Dolgopolova, A. J. Brandt, O. A. Ejegbavwo, A. S. Duke, T. D. Maddumapatabandi, R. P. Galhenage, B. W. Larson, O. G. Reid, S. C. Ammal, A. Heyden, Mvs Chandrashekhar, V. Stavila, D. A. Chen*, N. B. Shustova*, J. Am. Chem. Soc. 139 (14), 5201-5209 (2017). PDF
60. "Understanding Active Sites in the Water-Gas Shift Reaction for Pt-Re Catalysts on Titania," A. Duke, K. Xie, A. Brandt, T. Maddumapatabandi, S. Ammal, A. Heyden, J. R. Monnier, D. Chen*, ACS Catalysis 7, 2597-2606 (2017). PDF
59. "Microkinetic Analysis of C3-C5 Ketone Hydrogenation over Supported Ru Catalysts," O. A. Abdelrahman, A. Heyden, J. Q. Bond*, J. Catal. 348, 59-74 (2017). PDF
58. "Water-Gas Shift Activity of Atomically Dispersed Cationic Platinum versus Metallic Platinum Clusters on Titania Supports," S. Ammal, A. Heyden*, ACS Catalysis 7, 301-309 (2017). PDF
57. "Theoretical investigation of the hydrodeoxygenation of levulinic acid to g-valerolactone over Ru(0001)," O. Mamun, E. Walker, M. Faheem, J.Q. Bond, A. Heyden*, ACS Catalysis 7, 215-228 (2017). PDF
56. "Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases," M. Faheem, M. Saleheen, J. Lu, A. Heyden*, Catal. Sci. Tech. 6, 8242-8256 (2016). PDF
55. "b-O-4 bond cleavage mechanism for lignin model compounds over Pd catalysts identified by combination of first-principles calculations and experiments," J. Lu, M. Wang, X. Zhang, A. Heyden, F. Wang*, ACS Catalysis 6 (8), 5589-5598 (2016). PDF
54. "Uncertainty Quantification Framework Applied to the Water-Gas Shift Reaction over Pt-based Catalysts," E. Walker, S. Ammal, G. Terejanu*, A. Heyden*, J. Phys. Chem. C 120 (19), 10328-10339 (2016). PDF
53. "Solvation effects in the hydrodeoxygenation of propanoic acid over a model Pd(211) catalyst," S. Behtash, J. Lu, O. Mamun, C. T. Williams, J. Monnier, A. Heyden*, J. Phys. Chem. C 120, 2724-2736 (2016). PDF
52. "Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(111) catalyst model," S. Behtash, J. Lu, E. Walker, O. Mamun, A. Heyden*, J. Catal. 333, 171-183 (2016). PDF
51. "Active Sites in Copper-based Metal-Organic Frameworks: Understanding Substrate Dynamics, Redox Processes, and Valence-Band Structure," A. Duke, E. Dolgopolova, R. Galhenage, S. Ammal, A. Heyden, M. Smith, D. Chen*, N. Shustova*, J. Phys. Chem. C 119, 27457-27466 (2015). PDF
50. "Reaction Kinetics of the Electrochemical Oxidation of CO and Syngas Fuels on a Sr2Fe1.5Mo0.5O6 Perovskite Anode," S. C. Ammal, A. Heyden*, J. Mater. Chem. A 3, 21618-21629 (2015). PDF
49. "In Situ Ambient Pressure X-ray Photoelectron Spectroscopy Studies of Methanol Oxidation on Pt(111) and Pt-Re Alloys," A. Duke, R. Galhenage, S. Tenney, S. C. Ammal, A. Heyden, P. Sutter, D. Chen*, J. Phys. Chem. C 119 (40), 23082-23093 (2015). PDF
48. "Unraveling the mechanism of propanoic acid hydrodeoxygenation on palladium using deuterium kinetic isotope effects," Y. K. Lugo-Jose, S. Behtash, M. Nicholson, J. R. Monnier, A. Heyden, C. T. Williams*, J. Mol. Catal. A-Chem. 406, 85-93 (2015). PDF
47. "Toward rational design of stable, supported metal catalysts for aqueous-phase processing: Insights from the hydrogenation of levulinic acid," O. A. Abdelrahman, H. Y. Luo, A. Heyden, Y. Roman-Leshkov, J. Q. Bond*, J. Catal. 329, 10-21 (2015). PDF
46. "Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst," J. Lu, S. Behtash, O. Mamun, A. Heyden*, ACS Catalysis 5, 2423-2435 (2015). PDF
45. "Effect of Palladium Surface Structure on the Hydrodeoxygenation of Propanoic Acid: Identification of Active Sites," S. Behtash, J. Lu, C. T. Williams, J. Monnier, A. Heyden*, J. Phys. Chem. C 119 (4), 1928-1942 (2015). PDF
44. "Theoretical Investigation of the Decarboxylation and Decarbonylation Mechanism of Propanoic Acid over a Ru(0001) Model Surface," J. Lu, M. Faheem, S. Behtash, A. Heyden*, J. Catal. 324, 14-24 (2015). PDF
43. "Theoretical Investigation of the Reaction Mechanism of the Hydrodeoxygenation of Guaiacol over a Ru(0001) Model Surface," J. Lu, A. Heyden*, J. Catal. 321, 39-50 (2015). PDF
42. "Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites," S. Pezeshki, C. Davis, A. Heyden, H. Lin*, J. Chem. Theory Comput. 10 (11), 4765-4776 (2014). PDF
41. "Mechanism of Sulfur Poisoning of Sr2Fe1.5Mo0.5O6 Perovskite Anode under Solid Oxide Fuel Cell Conditions," E. Walker, S. C. Ammal, S. Suthirakun, F. Chen, G. A. Terejanu, A. Heyden*, J. Phys. Chem. C 118, 23545-23552 (2014). PDF
40. "Water-Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface," S. C. Ammal, A. Heyden*, ACS Catalysis 4, 3654-3662 (2014). PDF
39. "Theoretical Investigation of the Hydrodeoxygenation of Methyl Propionate over Pd (111) Model Surfaces," S. Behtash, J. Lu, A. Heyden*, Catal. Sci. Tech. 4, 3981-3992 (2014). PDF
38. "Hydrodeoxygenation of Propanoic Acid over Silica-Supported Palladium: Effect of Metal Particle Size," Y. K. Lugo-Jose, J. R. Monnier, A. Heyden, C. T. Williams*, Catal. Sci. Tech. 4, 3909-3916 (2014). PDF
37. "Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces," M. Faheem, A. Heyden*, J. Chem. Theory Comput. 10, 3354-3368 (2014). PDF
36. "Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions," S. Suthirakun, S. C. Ammal, A. B. Munoz-Garcia, G. Xiao, F. Chen, H.-C. zur Loye, E. A. Carter, A. Heyden*, J. Am. Chem. Soc. 136, 8374-8386 (2014). PDF
35. "Analysis of kinetics and reaction pathways in the aqueous-phase hydrogenation of levulinic acid to form g-valerolactone over Ru/C," O. A. Abdelrahman, A. Heyden, J. Q. Bond*, ACS Catalysis 4, 1171-1181 (2014). PDF
34. "On the importance of the associative carboxyl mechanism for the water-gas shift reaction at Pt/CeO2 interface sites," S. Aranifard, S. C. Ammal, A. Heyden*, J. Phys. Chem. C 118 (12), 6314-6323 (2014). PDF
33. "Investigation of the high-temperature redox chemistry of Sr2Fe1.5Mo0.5O6-d via in situ neutron diffraction," D. E. Bugaris, J. P. Hodges, A. Huq, W. M. Chance, A. Heyden, F. Chen, H.-C. zur Loye*, J. Mater. Chem. A 2 (11), 4045-4054 (2014). PDF
32. "Solvent Effects on the Hydrodeoxygenation of Propanoic Acid over Pd (111) Model Surfaces," S. Behtash, J. Lu, M. Faheem, A. Heyden*, Green Chemistry 16 (2), 605-616 (2014). Featured on the inside cover of 2nd 2014 issue. PDF
31. "On the Importance of Metal-Oxide Interface sites for the Water-Gas Shift Reaction over Pt/CeO2 Catalysts," S. Aranifard, S. C. Ammal, A. Heyden*, J. Catal. 309, 314-324 (2014). PDF
30. "Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO3," S. Suthirakun, G. Xiao, S. C. Ammal, F. Chen, H.-C. zur Loye, A. Heyden*, J. Power Sources 245, 875-885 (2014). PDF
29. "Enhanced Reducibility and Conductivity of Na/K-doped SrTi0.8Nb0.2O3," G. Xiao, S. Nuansaeng, L. Zhang, S. Suthirakun, A. Heyden, H.-C. zur Loye, F. Chen*, J. Mater. Chem. A 1 (35), 10546-10552 (2013). PDF
28. "Origin of the Unique Activity of Pt/TiO2 Catalysts for the Water-Gas Shift Reaction," S. C. Ammal, A. Heyden*, J. Catal. 306, 78-90 (2013). PDF
27. "Microkinetic Modeling of the Decarboxylation and Decarbonylation of Propanoic Acid over Pd (111) Model Surfaces Based on Parameters Obtained from First Principles," J. Lu, S. Behtash, M. Faheem, A. Heyden*, J. Catal. 305, 56-66 (2013). PDF
26. "Nucleation, Growth and Adsorbate-induced Changes in Composition for Co-Au Bimetallic Clusters on TiO2," R. P. Galhenage, S. C. Ammal, H. Yan, A. S. Duke, S. A. Tenney, A. Heyden, D. A. Chen*, J. Phys. Chem. C 116, 24616-24629 (2012). PDF
25. "New Implicit Solvation Scheme for Solid Surfaces," M. Faheem, S. Suthirakun, A. Heyden*, J. Phys. Chem. C 116, 22458-22462 (2012). PDF
24. "Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO3," S. Suthirakun, S. C. Ammal, G. Xiao, F. Chen, K. Huang, H.-C. zur Loye, A. Heyden*, Solid State Ionics 228, 37-45 (2012). PDF
23. "Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells," S. C. Ammal, A. Heyden*, J. Phys. Chem. Lett. 3, 2767-2772 (2012). PDF
22. "Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd (111) Model Surfaces," J. Lu, S. Behtash, A. Heyden*, J. Phys. Chem. C 116, 14328-14341 (2012). PDF
21. "Nature of Ptn/CeO2 (111) surface under Water-Gas Shift reaction conditions: A constrained ab initio thermodynamics study," S. Aranifard, S. C. Ammal, A. Heyden*, J. Phys. Chem. C 116, 9029-9042 (2012). PDF
20. "Synthesis and characterization of Mo-Doped SrFeO3-d as cathode materials for solid oxide fuel cells," G. Xiao, Q. Liu, S. Wang, V. G. Komvakis, M. D. Amiridis, A. Heyden, S. Ma, F. Chen*, J. Power Sources 202, 63-69 (2012). PDF
19. "Ni modified ceramic anodes for solid oxide fuel cells," G. Xiao, C. Jin, Q. Liu, A. Heyden, F. Chen*, J. Power Sources 201, 43-48 (2012). PDF
18. "Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions," S. Suthirakun, S. C. Ammal, G. Xiao, F. Chen, H.-C. zur Loye, A. Heyden*, Phys. Rev. B 84, 205102 (2011). PDF
17. "Nature of Ptn/TiO2 (110) interface under Water-Gas Shift reaction conditions: A constrained ab initio thermodynamics study," S. C. Ammal, A. Heyden*, J. Phys. Chem. C 115, 19246-19259 (2011). PDF
16. "Adsorbate-Induced Changes in the Surface Composition of Bimetallic Clusters: Pt-Au on TiO2 (110)," S. A. Tenney, J. S. Ratliff, C. C. Roberts, W. He, S. C. Ammal, A. Heyden, D. A. Chen*, J. Phys. Chem. C 114, 21652-21663 (2010). PDF
15. "Modeling the noble metal/TiO2 (110) interface with hydrid DFT functionals: A periodic electrostatic embedded cluster model study," S. C. Ammal, A. Heyden*, J. Chem. Phys. 133, 164703 (2010). PDF
126. "Investigation of Ethane Dehydrogenation and Hydrogenolysis on Pt(111), Pt(211), and Pt(100): Bayesian Quantification and Correction of DFT-Based Enthalpic and Entropic Uncertainties," M. Bello, O. H. Bamidele, G. Terejanu*, A. Heyden*, ACS Catalysis, 14, 15528-15544 (2024). PDF
125. "Hybrid Quantum Mechanical, Molecular Mechanical, and Machine Learning Potential for Computing Aqueous-Phase Adsorption Free Energies on Metal Surfaces," M. Zare, D. Sahsah, M. Saleheen, J. Behler, A. Heyden*, J. Chem. Theory Comput., 20, 8247-8260 (2024). PDF
124. "Polyolefin Melt-Phase Effects on Alkane Hydrogenolysis over Pt Catalysts," M. Zare, D. Sahsah, O. H. Bamidele, A. Heyden*, Chem Catalysis, 4, 101093 (2024). PDF
123. "Machine Learning Accelerated First-Principles Study of the Hydrodeoxygenation of Propanoic Acid," W. Yang, K. E. Abdelfatah, S. K. Kundu, B. Rajbanshi, G. A. Terejanu*, A. Heyden*, ACS Catalysis, 14, 10148-10163 (2024). PDF
122. "A Redox-Reversible A/B-site Co-doped BaFeO3 Electrode for Direct Hydrocarbon Solid Oxide Fuel Cells," H. Li, W. Wang, K. Zhao, K.-Y. Park, T. Lee, R. B. Dizaj, A. Heyden, D. Ding, F. Chen*, J. Mater. Chem. A, 12, 14087 (2024). PDF
121. "First principles material screening and trend discovery for the development of perovskite electrolytes for proton-conducting solid oxide fuel cells," N. A. Szaro, S. C. Ammal, F. Chen, A. Heyden*, J. Power Sources, 603, 234411 (2024). PDF
120. "Invariant Molecular Representations for Heterogeneous Catalysis," J. Chowdhury, C. Fricke, O. Bamidele, M. Bello, W. Yang, A. Heyden*, G. Terejanu*, J. Chem. Inf. Model., 64, 327-339 (2024). PDF
119. "Population Balance Equations for Reactive Separation in Polymer Upcycling," C. A. Kim, C. A. Sahasrabudhe, Y.-Y. Wang, R. Yappert, A. Heyden, W. Huang, A. D. Sadow, B. Peters*, Langmuir, 40, 4096-4107 (2024). PDF
118. "Benchmarking the accuracy of Density Functional Theory against the Random Phase Approximation for the ethane dehydrogenation network on Pt(111)," N. A. Szaro, M. Bello, C. H. Fricke, O. H. Bamidele, A. Heyden*, J. Phys. Chem. Lett., 14, 10769-10778 (2023). PDF
117. "Unlocking the potential of A-site Ca-doped LaCo0.2Fe0.8O3-d: A redox-stable cathode material enabling high current density in direct CO2 electrolysis," H. Li, W. Wang, M. Wang, K.-Y. Park, T. Lee, A. Heyden, D. Ding*, F. Chen*, ACS Appl. Mater. Interfaces, 15 (37), 43732-43744 (2023). PDF
116. "Analysis of thermodynamics, kinetics, and reaction pathways in the amination of secondary alcohols over Ru/SiO2," X. Gao, D. Sahsah, A. Heyden, J. Bond*, J. Catal., 424, 74-90 (2023). PDF
115. "Modeling the effect of surface platinum-tin alloys on propane dehydrogenation on platinum-tin catalysts," C. H. Fricke, O. H. Bamidele, M. Bello, J. Chowdhury, G. Terejanu*, A. Heyden*, ACS Catalysis, 13, 10627-10640 (2023). PDF
114. "Theoretical Investigation of the Electrochemical Oxidation of H2 and CO Fuels on a Ruddlesden-Popper SrLaFeO4-d Anode," N. A. Szaro, S. C. Ammal, F. Chen, A. Heyden*, ACS Appl. Mater. Interfaces 15, 30139-30151 (2023). PDF
113. "Understanding the influence of solvents on the Pt-catalyzed hydrodeoxygenation of guaiacol," M. Saleheen, O. Mamun, A. M. Verma, D. Sahsah, A. Heyden*, J. Catal., 425, 212-232 (2023). PDF
112. "Active Site Identification for Glycerol Hydrodeoxygenation over the Oxygen Modified Molybdenum Carbide Surface," S. Ammal, A. Heyden*, ACS Catalysis, 13, 7499-7513 (2023). PDF
111. "Improved cell performance and sulphur tolerance using A-site substituted Sr2Fe1.4Ni0.1Mo0.5O6-d anodes for solid-oxide fuel cells," H. Li, W. Wang, J. Lin, K. Y. Park, T. Lee, A. Heyden, D. Ding, F. Chen*, Clean Energy, 7(1), 70-83 (2023). PDF
110. "Ultrasmall amorphous zirconia nanoparticles catalyze carbon-carbon bond hydrogenolysis," S. Chen, A. Tennakoon, K.-E. You, A. L. Paterson, R. Yappert, S. Alayoglu, L. Fang, X. Wu, T. Y. Zhao, M. P. Lapak, M. Saravanan, R. A. Hackler, Y.-Y. Wang, L. Qi, M. Delferro, T. Li, B. Lee, B. Peters, K. R. Poeppelmeier, S. C. Ammal, C. R. Bowers, F. A. Perras, A. Heyden*, A. D. Sadow*, W. Huang*, Nat. Catal. 6, 161-173 (2023). PDF
109. "Dilute limit alloy Pd-Cu bimetallic catalysts prepared by simultaneous strong electrostatic adsorption: a combined infrared spectroscopic and density functional theory investigation," L. T. De Castro, D. Sahsah, A. Heyden, J. R. Regalbuto, C. T. Williams*, J. Phys. Chem. C 126, 11111-11128 (2022). PDF
108. "Liquid phase effects on adsorption processes in heterogeneous catalysis," M. Zare, M. Saleheen, N. Singh, M. J. Uline, M. Faheem, A. Heyden*, JACS Au 2, 2119-2134 (2022). PDF
107. "Understanding selective hydrodeoxygenation of 1,2- and 1,3-propanediol on Cu/Mo2C via multiscale modeling," K.-E. You, S. Ammal, Z. Lin, A. Heyden*, ACS Catalysis 12, 4581-4596 (2022). PDF
106. "Supported bifunctional molybdenum oxide-palladium catalysts for selective hydrodeoxygenation of biomass-derived polyols and 1,4-anhydroerythritol," S. Albarracin-Suazo, L. Freitas de Lima e Freitas, B. MacQueen, A. Heyden, J. Lauterbach, E. Nikolla, Y. Pagán-Torres*, ACS Sustain. Chem. Eng. 10, 5719-5727 (2022). PDF
105. "Size-controlled nanoparticles embedded in a mesoporous architecture leading to efficient and selective hydrogenolysis for polyolefins," X. Wu, A. Tennakoon, R. Yappert, M. Esveld, M. Ferrandon, R. Hackler, A. LaPointe, A. Heyden, M. Delferro, B. Peters*, A. Sadow*, W. Huang*, J. Am. Chem. Soc. 144, 5323-5334 (2022). PDF
104. "Propane Dehydrogenation on Platinum Catalysts: Identifying the Active Sites through Bayesian Analysis," C. Fricke, B. Rajbanshi, E. Walker, G. Terejanu*, A. Heyden*, ACS Catalysis 12, 2487-2498 (2022). PDF
103. "Unraveling unique surface chemistry of transition metal nitrides in controlling selective C-O bond scission pathways of glycerol," Z. Lin, S. C. Ammal, S. R. Denny, S. A. Rykov, K.-E. You, A. Heyden*, J. G. Chen*, J. Am. Chem. Soc. Au 2, 2, 367-379 (2022). PDF
102. "Probing surface-adsorbate interactions through active particle dynamics," B. Greydanus, M. Saleheen, H. Wu, A. Heyden, J. Medlin, D. Schwartz*, J. Colloid Interface Sci. 614, 425-435 (2022). PDF
101. "First principles study of the oxygen defect formation and oxide ion migration in (Sr1-xPrx)2FeO4+/-d," N. Szaro, S. Ammal, F. Chen, A. Heyden*, J. Power Sources 515, 230602 (2021). PDF
100. "Kinetic and mechanistic analysis of the hydrodeoxygenation of propanoic acid on Pt/SiO2," J. Gopeesingh, R. Zhu, R. Schuarca, W. Yang, A. Heyden, J. Bond*, Ind. Eng. Chem. Res. 60 (45), 16171-16187 (2021). PDF
99. "Aqueous-phase effects on ethanol decomposition over Ru-based catalysts," M. Zare, M. Saleheen, O. Mamun, A. Heyden*, Catal. Sci. Technol. 11, 6695-6707 (2021). PDF
98. "Computational investigation of the catalytic hydrodeoxygenation of propanoic acid over a Cu(111) surface," B. Rajbanshi, W. Yang, A. Yonge, S. K. Kundu, C. Fricke, A. Heyden*, J. Phys. Chem. C 125, 19276-19293 (2021). PDF
97. "Comparative study on the machine learning-based prediction of adsorption energies for ring and chain species on metal catalyst surfaces," A. J. Chowdhury, W. Yang, A. Heyden*, G. A. Terejanu*, J. Phys. Chem. C 125 (32), 17742-17748 (2021). PDF
96. "Surface structure sensitivity of hydrodeoxygenation of biomass-derived organic acids over palladium catalysts: A microkinetic modeling approach," S. K. Kundu, R. V. Solomon, W. Yang, E. Walker, O. Mamun, J. Q. Bond, A. Heyden*, Catal. Sci. Technol. 11, 6163-6181 (2021). PDF
95. "Kinetic modeling of nitrous oxide decomposition on Fe-ZSM-5 in the presence of nitric oxide based on parameters obtained from first-principles calculations," S. Aranifard*, A. T. Bell, F. Keil, A. Heyden*, Catal. Sci. Technol. 11, 3539-3555 (2021). PDF
94. "Kinetics study of the hydrodeoxygenation of xylitol over a ReOx-Pd/CeO2 catalyst," B. MacQueen, M. Royko, B. S. Crandall, A. Heyden, Y. J. Pagan-Torres, J. Lauterbach*, Catalysts 11, 108 (2021). PDF
93. "Dependency of solvation effects on metal identity in surface reactions," M. Zare, M. Saleheen, S. K. Kundu, A. Heyden*, Commun. Chem. 3, 187 (2020). PDF
92. "Oxidation by use of electronic atomic monolayer-metal support interaction catalysts," A. Heyden, Y. Xi, U.S. Patent No.: 11534740. Filed: March 17, 2020. Date of Patent: December 27, 2022. PDF
91. "Catalytic Upcycling of High-Density Polyethylene via a Processive Mechanism," A. Tennakoon, X. Wu, A.L. Paterson, S. Patnaik, Y. Pei, A.M. LaPointe, S.C. Ammal, R.A. Hackler, A. Heyden, I.I. Slowing, G.W. Coates, M. Delferro, B. Peters, W. Huang*, A.D. Sadow*, F.A. Perras*, Nat. Catal. 3, 893-901 (2020). PDF
90. "Investigation of the reaction mechanism of the hydrodeoxygenation of propionic acid over a Rh(111) surface: A first principles study," W. Yang, R.V. Solomon, O. Mamun, J.Q. Bond, A. Heyden*, J. Catal. 391, 98-110 (2020). PDF
89. "Highly efficient deoxydehydration and hydrodeoxygenation on MoS2-supported transition metal atoms through a C-H activation mechanism," Y. Xi, A. Heyden*, ACS Catalysis 10, 11346-11355 (2020). Featured on the inside back cover of 19th issue. PDF
88. "Theoretical investigation of solvent effects on the hydrodeoxygenation of propionic acid over a Ni(111) catalyst model," M. Zare, R.V. Solomon, W. Yang, A. Yonge, A. Heyden*, J. Phys. Chem. C 124, 16488-16500 (2020). Emily Carter Festschrift issue. PDF
87. "Oxidative Dehydrogenation of Propane on the Oxygen Adsorbed Edges of Boron Nitride Nanoribbons," B. Rajbanshi, S. Saha, C. Fricke, S. C. Ammal, A. Heyden*, Catal. Sci. Tech. 10, 5181-5195 (2020). PDF
86. "Deoxydehydration of 1,4-anhydroerythritol over anatase TiO2(101)-supported ReOx and MoOx," Y. Xi, J. Lauterbach, Y. Pagan-Torres, A. Heyden*, Catal. Sci. Tech. 10, 3731-3738 (2020). PDF
85. "Preferential oxidation of CO in hydrogen at nonmetal active sites with high activity and selectivity," Y. Xi, A. Heyden*, ACS Catalysis 10, 5362-5370 (2020). PDF
84. "Understanding the Effect of Mo2C Support on the Activity of Cu for the Hydrodeoxygenation of Glycerol," K.-E. You, S. C. Ammal, Z. Lin, W. Wan, J. G. Chen, A. Heyden*, J. Catal. 388, 141-153 (2020). PDF
83. "In-Situ Oxygen Isotopic Exchange Vibrational Spectroscopy of Rhenium Oxide Surface Structures on Cerium Oxide," B. MacQueen, B. Ruiz-Yi, M. Royko, A. Heyden, Y. Pagan-Torres, C. Williams, J. Lauterbach*, J. Phys. Chem. C 124, 7174-7181 (2020). PDF
82. "Selective activation of methane C-H bond in the presence of methanol on metal oxide-supported single atoms," Y. Xi, A. Heyden*, J. Catal. 386, 12-18 (2020). PDF
81. "A Multiple Filter Based Neural Network Approach to the Extrapolation of Adsorption Energies on Metal Surfaces for Catalysis Applications," A.J. Chowdhury, W. Yang, K.E. Abdelfatah, M. Zare, A. Heyden*, G.A. Terejanu*, J. Chem. Theory Comput. 16, 2, 1105-1114 (2020). PDF
80. "Unraveling the mechanism of the hydrodeoxygenation of propionic acid over a Pt(111) surface in vapor and liquid phases," W. Yang, R.V. Solomon, J. Lu, O. Mamun, J.Q. Bond, A. Heyden*, J. Catal. 381, 547-560 (2020). PDF
79. "Prediction of transition state energies of hydrodeoxygenation reactions on transition metal surfaces based on machine learning," K. Abdelfatah, W. Yang, R.V. Solomon, B. Rajbanshi, A. Chowdhury, M. Zare, S. Kundu, A. Yonge, A. Heyden*, G. Terejanu*, J. Phys. Chem. C 123, 29804-29810 (2019). PDF
78. "Investigation of Solvent Effects on the Hydrodeoxygenation of Guaiacol over Ru Catalysts," M. Saleheen, A.M. Verma, O. Mamun, J. Lu, A. Heyden*, Catal. Sci. Tech. 9, 6253-6273 (2019). Selected as 2019 HOT Catalysis Science & Technology article PDF
77. "Upcycling Single-Use Polyethylene into High-Quality Liquid Products," G. Celik, R.M. Kennedy, R.A. Hackler, M. Ferrandon, A. Tennakoon, S. Patnaik, A.M. LaPointe, S.C. Ammal, A. Heyden, F.A.Perras, M. Pruski, S. Scott, K.R. Poeppelmeier*, A.D. Sadow*, M. Delferro*, ACS Cent. Sci. 5, 11, 1795-1803 (2019). PDF
76. "Investigation of solvent effects in the hydrodeoxygenation of levulinic acid to g-valerolactone over Ru catalysts," O. Mamun, M. Saleheen, J. Q. Bond, A. Heyden*, J. Catal. 379, 164-179 (2019). PDF
75. "Computational Investigation of Aqueous-Phase Effects on the Dehydrogenation and Dehydroxylation of Polyols over Pt(111)," M. Saleheen, M. Zare, M. Faheem, A. Heyden*, J. Phys. Chem. C 123, 19052-19065 (2019). PDF
74. "Understanding the Nature and Activity of Supported Platinum Catalysts for the Water-Gas Shift Reaction: From Metallic Nanoclusters to Alkali-Stabilized Single Atom Cations," S. C. Ammal, A. Heyden*, ACS Catalysis 9, 7721-7740 (2019). PDF
73. "Progress in Accurate Chemical Kinetic Modeling, Simulations, and Parameter Estimation for Heterogeneous Catalysis," S. Matera*, W. Schneider*, A. Heyden*, A. Savara*, ACS Catalysis 9, 6624-6647 (2019). PDF
72. "Direct Oxidation of Methane to Methanol Enabled by Electronic Atomic Monolayer-metal Support Interaction," Y. Xi, A. Heyden*, ACS Catalysis 9, 6073-6079 (2019). PDF
71. "Optimum Reaction Conditions for 1,4-Anhydroerythritol and Xylitol Hydrodeoxygenation over a ReOx-Pd/CeO2 Catalyst via Design of Experiments," B. MacQueen, E. Barrow, G. Rivera Castro, Y. Pagan-Torres, A. Heyden, J. Lauterbach*, Ind. Eng. Chem. Res. 58, 8681-8689 (2019). PDF
70. "Microkinetic analysis of acetone hydrogenation over Pt/SiO2," X. Gao, A. Heyden, O. Abdelrahman, J. Q. Bond*, J. Catal. 374, 183-198 (2019). PDF
69. "Removal of contaminants of emerging concern by metal-organic framework nanoadsorbents: A review," L. Joseph, B.-M. Jun, M. Jang, C.M. Park, J.C. Munoz-Senmache, A.J. Hernandez-Maldonado, A. Heyden, M. Yu, Y. Yoon*, Chem. Eng J. 369, 928-946 (2019). PDF
68. "Prediction of Adsorption Energies for Chemical Species on Metal Catalyst Surfaces using Machine Learning," A. Chowdhury, W. Yang, E. Walker, O. Mamun, A. Heyden*, G. Terejanu*, J. Phys. Chem. C 122, 28142-28150 (2018). ACS Editors' Choice PDF
67. "Controlling reaction pathways of selective C-O bond cleavage of glycerol," W. Wan, S.C. Ammal, Z. Lin, K. You, A. Heyden*, J. Chen*, Nat. Commun. 9, 4612 (2018). Editors' Highlight PDF
66. "Mechanistic study of the ceria supported, Re-catalyzed deoxydehydration of vicinal OH groups," Y. Xi, W. Yang, S.C. Ammal, J. Lauterbach, Y. Pagan-Torres A. Heyden*, Catal. Sci. Tech. 8, 5750-5762 (2018). Featured on the inside back cover of 22nd issue. PDF
65. "Identifying Active Sites of the Water-Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty," E. A. Walker, D. Mitchell, G.A. Terejanu*, A. Heyden*, ACS Catalysis 8, 3990-3998 (2018). PDF
64. "Liquid Phase Modeling in Heterogeneous Catalysis," M. Saleheen, A. Heyden*, ACS Catalysis 8, 2188-2194 (2018). PDF
63. "Titania-Supported Single-Atom Platinum Catalyst for Water-Gas Shift Reaction," S.C. Ammal, A. Heyden*, Chem. Ing. Tech. 89 (10), 1343-1349 (2017). PDF
62. "Importance of Angelica Lactone Formation in the Hydrodeoxygenation of Levulinic Acid to g-Valerolactone over a Ru(0001) Model Surface," O. Mamun, M. Saleheen, J. Q. Bond, A. Heyden*, J. Phys. Chem. C 121 (34), 18746-18761 (2017). PDF
61. "Electronic Properties of Bimetallic Metal-Organic Frameworks (MOFs): Tailoring Density of Electronic States Through MOF Modularity," E. A. Dolgopolova, A. J. Brandt, O. A. Ejegbavwo, A. S. Duke, T. D. Maddumapatabandi, R. P. Galhenage, B. W. Larson, O. G. Reid, S. C. Ammal, A. Heyden, Mvs Chandrashekhar, V. Stavila, D. A. Chen*, N. B. Shustova*, J. Am. Chem. Soc. 139 (14), 5201-5209 (2017). PDF
60. "Understanding Active Sites in the Water-Gas Shift Reaction for Pt-Re Catalysts on Titania," A. Duke, K. Xie, A. Brandt, T. Maddumapatabandi, S. Ammal, A. Heyden, J. R. Monnier, D. Chen*, ACS Catalysis 7, 2597-2606 (2017). PDF
59. "Microkinetic Analysis of C3-C5 Ketone Hydrogenation over Supported Ru Catalysts," O. A. Abdelrahman, A. Heyden, J. Q. Bond*, J. Catal. 348, 59-74 (2017). PDF
58. "Water-Gas Shift Activity of Atomically Dispersed Cationic Platinum versus Metallic Platinum Clusters on Titania Supports," S. Ammal, A. Heyden*, ACS Catalysis 7, 301-309 (2017). PDF
57. "Theoretical investigation of the hydrodeoxygenation of levulinic acid to g-valerolactone over Ru(0001)," O. Mamun, E. Walker, M. Faheem, J.Q. Bond, A. Heyden*, ACS Catalysis 7, 215-228 (2017). PDF
56. "Ethylene glycol reforming on Pt(111): first-principles microkinetic modeling in vapor and aqueous phases," M. Faheem, M. Saleheen, J. Lu, A. Heyden*, Catal. Sci. Tech. 6, 8242-8256 (2016). PDF
55. "b-O-4 bond cleavage mechanism for lignin model compounds over Pd catalysts identified by combination of first-principles calculations and experiments," J. Lu, M. Wang, X. Zhang, A. Heyden, F. Wang*, ACS Catalysis 6 (8), 5589-5598 (2016). PDF
54. "Uncertainty Quantification Framework Applied to the Water-Gas Shift Reaction over Pt-based Catalysts," E. Walker, S. Ammal, G. Terejanu*, A. Heyden*, J. Phys. Chem. C 120 (19), 10328-10339 (2016). PDF
53. "Solvation effects in the hydrodeoxygenation of propanoic acid over a model Pd(211) catalyst," S. Behtash, J. Lu, O. Mamun, C. T. Williams, J. Monnier, A. Heyden*, J. Phys. Chem. C 120, 2724-2736 (2016). PDF
52. "Solvent effects in the liquid phase hydrodeoxygenation of methyl propionate over a Pd(111) catalyst model," S. Behtash, J. Lu, E. Walker, O. Mamun, A. Heyden*, J. Catal. 333, 171-183 (2016). PDF
51. "Active Sites in Copper-based Metal-Organic Frameworks: Understanding Substrate Dynamics, Redox Processes, and Valence-Band Structure," A. Duke, E. Dolgopolova, R. Galhenage, S. Ammal, A. Heyden, M. Smith, D. Chen*, N. Shustova*, J. Phys. Chem. C 119, 27457-27466 (2015). PDF
50. "Reaction Kinetics of the Electrochemical Oxidation of CO and Syngas Fuels on a Sr2Fe1.5Mo0.5O6 Perovskite Anode," S. C. Ammal, A. Heyden*, J. Mater. Chem. A 3, 21618-21629 (2015). PDF
49. "In Situ Ambient Pressure X-ray Photoelectron Spectroscopy Studies of Methanol Oxidation on Pt(111) and Pt-Re Alloys," A. Duke, R. Galhenage, S. Tenney, S. C. Ammal, A. Heyden, P. Sutter, D. Chen*, J. Phys. Chem. C 119 (40), 23082-23093 (2015). PDF
48. "Unraveling the mechanism of propanoic acid hydrodeoxygenation on palladium using deuterium kinetic isotope effects," Y. K. Lugo-Jose, S. Behtash, M. Nicholson, J. R. Monnier, A. Heyden, C. T. Williams*, J. Mol. Catal. A-Chem. 406, 85-93 (2015). PDF
47. "Toward rational design of stable, supported metal catalysts for aqueous-phase processing: Insights from the hydrogenation of levulinic acid," O. A. Abdelrahman, H. Y. Luo, A. Heyden, Y. Roman-Leshkov, J. Q. Bond*, J. Catal. 329, 10-21 (2015). PDF
46. "Theoretical Investigation of the Reaction Mechanism of the Guaiacol Hydrogenation over a Pt(111) Catalyst," J. Lu, S. Behtash, O. Mamun, A. Heyden*, ACS Catalysis 5, 2423-2435 (2015). PDF
45. "Effect of Palladium Surface Structure on the Hydrodeoxygenation of Propanoic Acid: Identification of Active Sites," S. Behtash, J. Lu, C. T. Williams, J. Monnier, A. Heyden*, J. Phys. Chem. C 119 (4), 1928-1942 (2015). PDF
44. "Theoretical Investigation of the Decarboxylation and Decarbonylation Mechanism of Propanoic Acid over a Ru(0001) Model Surface," J. Lu, M. Faheem, S. Behtash, A. Heyden*, J. Catal. 324, 14-24 (2015). PDF
43. "Theoretical Investigation of the Reaction Mechanism of the Hydrodeoxygenation of Guaiacol over a Ru(0001) Model Surface," J. Lu, A. Heyden*, J. Catal. 321, 39-50 (2015). PDF
42. "Adaptive-Partitioning QM/MM Dynamics Simulations: 3. Solvent Molecules Entering and Leaving Protein Binding Sites," S. Pezeshki, C. Davis, A. Heyden, H. Lin*, J. Chem. Theory Comput. 10 (11), 4765-4776 (2014). PDF
41. "Mechanism of Sulfur Poisoning of Sr2Fe1.5Mo0.5O6 Perovskite Anode under Solid Oxide Fuel Cell Conditions," E. Walker, S. C. Ammal, S. Suthirakun, F. Chen, G. A. Terejanu, A. Heyden*, J. Phys. Chem. C 118, 23545-23552 (2014). PDF
40. "Water-Gas Shift Catalysis at Corner Atoms of Pt Clusters in Contact with a TiO2 (110) Support Surface," S. C. Ammal, A. Heyden*, ACS Catalysis 4, 3654-3662 (2014). PDF
39. "Theoretical Investigation of the Hydrodeoxygenation of Methyl Propionate over Pd (111) Model Surfaces," S. Behtash, J. Lu, A. Heyden*, Catal. Sci. Tech. 4, 3981-3992 (2014). PDF
38. "Hydrodeoxygenation of Propanoic Acid over Silica-Supported Palladium: Effect of Metal Particle Size," Y. K. Lugo-Jose, J. R. Monnier, A. Heyden, C. T. Williams*, Catal. Sci. Tech. 4, 3909-3916 (2014). PDF
37. "Hybrid Quantum Mechanics/Molecular Mechanics Solvation Scheme for Computing Free Energies of Reactions at Metal-Water Interfaces," M. Faheem, A. Heyden*, J. Chem. Theory Comput. 10, 3354-3368 (2014). PDF
36. "Theoretical Investigation of H2 Oxidation on the Sr2Fe1.5Mo0.5O6 (001) Perovskite Surface under Anodic Solid Oxide Fuel Cell Conditions," S. Suthirakun, S. C. Ammal, A. B. Munoz-Garcia, G. Xiao, F. Chen, H.-C. zur Loye, E. A. Carter, A. Heyden*, J. Am. Chem. Soc. 136, 8374-8386 (2014). PDF
35. "Analysis of kinetics and reaction pathways in the aqueous-phase hydrogenation of levulinic acid to form g-valerolactone over Ru/C," O. A. Abdelrahman, A. Heyden, J. Q. Bond*, ACS Catalysis 4, 1171-1181 (2014). PDF
34. "On the importance of the associative carboxyl mechanism for the water-gas shift reaction at Pt/CeO2 interface sites," S. Aranifard, S. C. Ammal, A. Heyden*, J. Phys. Chem. C 118 (12), 6314-6323 (2014). PDF
33. "Investigation of the high-temperature redox chemistry of Sr2Fe1.5Mo0.5O6-d via in situ neutron diffraction," D. E. Bugaris, J. P. Hodges, A. Huq, W. M. Chance, A. Heyden, F. Chen, H.-C. zur Loye*, J. Mater. Chem. A 2 (11), 4045-4054 (2014). PDF
32. "Solvent Effects on the Hydrodeoxygenation of Propanoic Acid over Pd (111) Model Surfaces," S. Behtash, J. Lu, M. Faheem, A. Heyden*, Green Chemistry 16 (2), 605-616 (2014). Featured on the inside cover of 2nd 2014 issue. PDF
31. "On the Importance of Metal-Oxide Interface sites for the Water-Gas Shift Reaction over Pt/CeO2 Catalysts," S. Aranifard, S. C. Ammal, A. Heyden*, J. Catal. 309, 314-324 (2014). PDF
30. "Rational Design of Mixed Ionic and Electronic Conducting Perovskite Oxides for Solid Oxide Fuel Cell Anode Materials: A Case Study for Doped SrTiO3," S. Suthirakun, G. Xiao, S. C. Ammal, F. Chen, H.-C. zur Loye, A. Heyden*, J. Power Sources 245, 875-885 (2014). PDF
29. "Enhanced Reducibility and Conductivity of Na/K-doped SrTi0.8Nb0.2O3," G. Xiao, S. Nuansaeng, L. Zhang, S. Suthirakun, A. Heyden, H.-C. zur Loye, F. Chen*, J. Mater. Chem. A 1 (35), 10546-10552 (2013). PDF
28. "Origin of the Unique Activity of Pt/TiO2 Catalysts for the Water-Gas Shift Reaction," S. C. Ammal, A. Heyden*, J. Catal. 306, 78-90 (2013). PDF
27. "Microkinetic Modeling of the Decarboxylation and Decarbonylation of Propanoic Acid over Pd (111) Model Surfaces Based on Parameters Obtained from First Principles," J. Lu, S. Behtash, M. Faheem, A. Heyden*, J. Catal. 305, 56-66 (2013). PDF
26. "Nucleation, Growth and Adsorbate-induced Changes in Composition for Co-Au Bimetallic Clusters on TiO2," R. P. Galhenage, S. C. Ammal, H. Yan, A. S. Duke, S. A. Tenney, A. Heyden, D. A. Chen*, J. Phys. Chem. C 116, 24616-24629 (2012). PDF
25. "New Implicit Solvation Scheme for Solid Surfaces," M. Faheem, S. Suthirakun, A. Heyden*, J. Phys. Chem. C 116, 22458-22462 (2012). PDF
24. "Obtaining Mixed Ionic/Electronic Conductivity in Perovskite Oxides in a Reducing Environment: A Computational Prediction for Doped SrTiO3," S. Suthirakun, S. C. Ammal, G. Xiao, F. Chen, K. Huang, H.-C. zur Loye, A. Heyden*, Solid State Ionics 228, 37-45 (2012). PDF
23. "Combined DFT and Microkinetic Modeling Study of Hydrogen Oxidation at the Ni/YSZ Anode of Solid Oxide Fuel Cells," S. C. Ammal, A. Heyden*, J. Phys. Chem. Lett. 3, 2767-2772 (2012). PDF
22. "Theoretical Investigation of the Reaction Mechanism of the Decarboxylation and Decarbonylation of Propanoic Acid on Pd (111) Model Surfaces," J. Lu, S. Behtash, A. Heyden*, J. Phys. Chem. C 116, 14328-14341 (2012). PDF
21. "Nature of Ptn/CeO2 (111) surface under Water-Gas Shift reaction conditions: A constrained ab initio thermodynamics study," S. Aranifard, S. C. Ammal, A. Heyden*, J. Phys. Chem. C 116, 9029-9042 (2012). PDF
20. "Synthesis and characterization of Mo-Doped SrFeO3-d as cathode materials for solid oxide fuel cells," G. Xiao, Q. Liu, S. Wang, V. G. Komvakis, M. D. Amiridis, A. Heyden, S. Ma, F. Chen*, J. Power Sources 202, 63-69 (2012). PDF
19. "Ni modified ceramic anodes for solid oxide fuel cells," G. Xiao, C. Jin, Q. Liu, A. Heyden, F. Chen*, J. Power Sources 201, 43-48 (2012). PDF
18. "Density functional theory study on the electronic structure of n- and p-type doped SrTiO3 at anodic solid oxide fuel cell conditions," S. Suthirakun, S. C. Ammal, G. Xiao, F. Chen, H.-C. zur Loye, A. Heyden*, Phys. Rev. B 84, 205102 (2011). PDF
17. "Nature of Ptn/TiO2 (110) interface under Water-Gas Shift reaction conditions: A constrained ab initio thermodynamics study," S. C. Ammal, A. Heyden*, J. Phys. Chem. C 115, 19246-19259 (2011). PDF
16. "Adsorbate-Induced Changes in the Surface Composition of Bimetallic Clusters: Pt-Au on TiO2 (110)," S. A. Tenney, J. S. Ratliff, C. C. Roberts, W. He, S. C. Ammal, A. Heyden, D. A. Chen*, J. Phys. Chem. C 114, 21652-21663 (2010). PDF
15. "Modeling the noble metal/TiO2 (110) interface with hydrid DFT functionals: A periodic electrostatic embedded cluster model study," S. C. Ammal, A. Heyden*, J. Chem. Phys. 133, 164703 (2010). PDF
14. "Solving the equations of motion for mixed atomistic and coarse-grained systems," J. H. Park, A. Heyden*, Mol. Sim. 35, 962-973 (2009). (special issue on "Frontiers in Molecular Simulations") PDF
13. "Tight Binding-Configuration Interaction (TBCI): A Non-Iterative Approach to Incorporating Electrostatics into Tight Binding," M. A. Iron, A. Heyden, G. Staszewska, D. G. Truhlar*, J. Chem. Theory Comp. 4, 804-818 (2008). PDF
12. "Conservative algorithm for an adaptive change of resolution in mixed atomistic / coarse-grained multiscale simulations," A. Heyden* and D. G. Truhlar*, J. Chem. Theory Comp. 4, 217-221 (2008). PDF
11. "Microkinetic modeling of nitrous
oxide decomposition on binuclear oxygen bridged iron sites in
Fe-ZSM-5," N. Hansen*, A. Heyden*, A. T. Bell*, and F. J.
Keil, J. Catal. 248, 213-225 (2007). PDF
10. "Adaptive partitioning in
combined quantum mechanical and molecular mechanical calculations of
potential energy functions for multiscale simulations," A.
Heyden*, H. Lin, and D. G. Truhlar*, J.
Phys. Chem. B 111,
2231-2241 (2007). PDF
9. "A reaction mechanism for the
nitrous oxide decomposition on binuclear oxygen bridged iron sites in
Fe-ZSM-5," N. Hansen*, A. Heyden*, A. T. Bell*, and F. J.
Keil, J. Phys. Chem. C
111,
2092-2101 (2007). PDF
8. "Nitrous oxide decomposition over
Fe-ZSM-5 in the presence of nitric oxide: A comprehensive DFT study," A.
Heyden*, N. Hansen, A. T. Bell*, and F. J. Keil, J. Phys. Chem. B 110, 17096-17114
(2006). PDF
7. "Advances in methods and
algorithms in a modern quantum chemistry program package,"
Y. Shao, J. Kussman, A. T. Gilbert, D. P. O'Neill, T. Wang, J. M.
Herbert, S. H. Chien, V. Rassolov, R. Adamson, E. F. C. Byrd, A. Dreuw,
T. R. Furlani, S. Hirata, R. Z. Khalliulin, M. S. Lee, B. Peters, Y. M.
Rhee, C. D. Sherrill, H. L. Woodcock, A. K. Chakraborty, A. Warshel, A.
I. Krylov, L. F. Molnar, C. Ochsenfeld, L. V. Slipchenko, R. A.
Distasio Jr., G. J. O. Beran, C. Y. Lin, A. Sodt, P. Maslen, B. Austin,
H. Daschle, B. D. Dunietz, S. R. Gwaltney, C. P. Hsu, P. Klunzinger, W.
Liang, E. I. Proynov, J. Ritchie, A. C. Simmonett, W. Zhang, D. M.
Chipman, H. F. Schaefer III, P. M. W. Gill, Y. Jung, S. T. Brown, S.
Levchenko, R. C. Lochan, N. A. Besley, T. Van Voorhis, R. Steele, P.
Korambath, J. Baker, R. J. Doerksen, A. D. Dutoi, A. Heyden, F. J.
Keil, G. Kedziora, A. Lee, N. Nair, P. Pieniazek, E. Rosta, J. E.
Subotnik, A. T. Bell, W. Hehre, J. Kong, and M. Head-Gordon*, Phys. Chem. Chem. Phys.
8,
3172-319 (2006). PDF
6. "Efficient Methods for Finding Transition States in
Chemical Reactions: Comparison of modified dimer method and partitioned
rational function optimization method," A. Heyden*, A. T.
Bell*, and F. J. Keil, J.
Chem. Phys. 123,
224101-14 (2005). PDF
5. "Kinetic Modeling of Nitrous
Oxide Decomposition over Fe-ZSM-5 Based on Parameters obtained from
First-Principles Calculations," A. Heyden*, A. T. Bell*, and
F. J. Keil, J. Catal. 233, 26-35 (2005). PDF
4. "Comprehensive DFT Study of
Nitrous Oxide Decomposition over Fe-ZSM-5," A. Heyden*, B.
Peters, A. T. Bell*, and F. J. Keil, J. Phys. Chem. B 109, 1857-1873
(2005). PDF
3. "A growing string method for
determining transition states: Comparison to the nudged elastic band
and string methods," B. Peters, A. Heyden, A. T. Bell,
and A. Chakraborty*, J.
Chem. Phys. 120,
7877-7886, 2004. PDF
2. "Study of molecular shape and
non-ideality effects on mixture adsorption isotherms of small molecules
in carbon nanotubes: A grand canonical Monte Carlo simulation study," A.
Heyden*, T. Duren, and F. J. Keil, Chem.
Eng. Sci. 57,
2439-2448 (2002). PDF
1. "Design of a Pressure Swing
Adsorption Module based on Carbon Nanotubes as Adsorbent - A Molecular Modeling Approach," A. Heyden, T. Duren, M. Kolkowski,
and F. J. Keil*, Hung. J.
Indust. Chem. 29,
95-104 (2001). PDF
