HEYDEN LAB                        Department of Chemical Engineering University of South Carolina



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. (2018). PDF

"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. (2018). PDF

65. "Identifying Active Sites of the Water-Gas Shift Reaction over Titania Supported Platinum Catalysts under Uncertainty," M.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

"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

"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

"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 Platinum-Ceria Interfaces for the Water-Gas Shift Reaction," 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

"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















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