Aravind Asthagiri Group for Computational Catalysis
Aravind Asthagiri Group for Computational Catalysis
Computational catalysis, modeling surface chemistry
The focus of our research group is in developing and applying first-principles based multi-scale modeling methods to understand and design catalytic materials important in energy generation, conversion, and storage.
Specific topics of recent focus include the oxidation catalysis of transition metal surfaces, selective alkane conversion, CO2 electrophotoreduction, and oxygen reduction reaction on metal and carbon-based catalysts.
Ph.D., Carnegie Mellon University, 2003
B.S., The Ohio State University, 1998
Professor Asthagiri studies catalysis and surface chemistry with a computation and modeling approach.
- American Chemical Society: Member
- American Institute of Chemical Engineers: Member
- American Physical Society: Travel Award, 2002
- Carnegie Institution of Washington: Postdoctoral Fellowship, 2003
Ohio State University College of Engineering:
- Lumley Research Award, 2015
Carnegie Mellon University:
- Graduate Student Travel Award, 1999, 2002
Professor Asthagiri has edited a book and published numerous peer-reviewed articles.
In 2015, Professor Asthagiri co-published two articles in Angewandte Chemie International Edition, a leading journal in chemistry, and another article on CO2 electroreduction in ACS Catalysis, a leading journal in catalysis.
In 2017 he published in Science.
These may be found on Orcid, Google Scholar, and in the list below.
Our research involves the simulation of novel materials from an atomistic level. We use a range of methods to scale from highly accurate quantum mechanics based methods that probe 10-100 atoms up to simulations involving thousands of atoms based on parameterized potential models. This multi-scale modeling approach links information on the atomic level to experimentally observable macroscopic properties. The ability to simulate the properties of materials accurately can be critical to gaining insight on the underlying phenomena and ultimately the design of novel materials. Below are current areas we are exploring in our research.
Enantioselective separation and synthesis of chiral molecules: [Keywords: Biomolecular, Nanosciencs, Surface Science]
The development of novel enantiopurification methods is important since many pharmaceuticals are chiral and a pair of enantiomers of the same chiral molecule can have vastly different biological properties. Prior research has shown that single-crystal chiral metal surfaces can differentiate between enantiomers of chiral molecules, but the requirement of large-surface area makes this approach commercially unviable. We are exploring the growth of chiral metal nanostructures on chiral metal oxides, in particular the deposition of Pt and Pd on chiral SrTiO3 and TiO2 surfaces. Our goal is to demonstrate that metal clusters on chiral oxide surfaces can be tailored to show enhanced enatiospecificity. We are also exploring the ability of chiral mineral surfaces, such as quartz and calcite, to bind the different enantiomers of chiral molecules selectively. This work may lead to the use of chiral mineral surfaces in enantioselective separation and catalysis applications.
Design of Novel Ceramics: [Keywords:Materials,Nanosciences]
Complex ceramic alloys, such as (1-x)Pb(Nb2/3Mg1/3)O3-xPbTiO3, show enhanced electromechanical properties that can be potentially tuned for a range of microelectronic applications. While the electromechanical properties of ceramic materials are dependent on crystal structure and chemical composition, the connection between observed material behavior and material structure is not always apparent. We are using atomistic simulations to examine the effect of chemical composition and ordering on the electromechanical properties of complex ceramic alloys in various crystal structure families, such as perovskites and pyrochlores.
Surface Reactivity under oxygen-rich conditions: [Keywords: Catalysis, Surface Science, Energy]
Operating internal combustion engines under oxygen-rich conditions can significantly enhance fuel efficiency and lower the emissions of hydrocarbons and CO, but there are drawbacks such as the generation of high levels of NOx compounds. There is still a lack of fundamental understanding of the reactive behavior of metallic surfaces under oxidizing conditions, which hinders the rational design of catalysts for these applications. A key need is to better understand the development of complex oxide phases on the metal surfaces and their subsequent impact on the surface reactivity. We are developing an accurate multi-scale modeling approach to simulate the evolution of these surface oxide phases and subsequent reactivity on experimentally relevant time scales.
For news about Professor Asthagiri and members of the Group for Computational Catalysis, please visit our department website.
Graduate Students and Postdoctoral Researchers Advised
Jonathan Hightower (Ph.D., current)
Dongjoon Kim (Ph.D., current)
At Ohio State: Li Pan (Ph.D., 2015)
Wenjia Luo (Ph.D., 2015)
Simuck Yuk (Ph.D., 2015)
Qiang Zhang (Ph.D., 2018)
Minkyu Kim (Ph.D., 2018)
Xiaowa Nie (Postdoctoral researcher, 2012-2014)
Minkyu Kim (Postdoctoral researcher, 2018 – 2020)
At University of Florida:
B. Brooks (Ph.D., 2010)
J. Hawkins (Ph.D., 2010)
Abbin Antony (Ph.D., 2013)
1. Computational Catalysis, Royal Society of Chemistry, 2014. Currently working on the second edition of the book.
Visit Orcid, Google Scholar, or peruse the list below.
85. R. Martin, M. Kim, A. Asthagiri, J.F. Weaver, “Alkane Activation and Oxidation on Late Transition- Metal Oxides: Challenges and Opportunities”, ACS Catalysis, (accepted).
84. R. Martin, M. Kim, C.J. Lee, V. Mehar, S. Albertin, U. Hejral, L.R. Merte, E. Lundgren, A. Asthagiri, J.F. Weaver, “High-Resolution X-ray Photoelectron Spectroscopy of an IrO2(110) Film on Ir(100)”, J. Phys. Chem. Letters, 11 7184 (2020).
83. D. Jain, Q. Zhang, V. Gustin, J. Hightower , Seval Gunduz, A.C. Co, J. Miller, A. Asthagiri, and U.S. Ozkan, “An Experimental and DFT Investigation into Chloride Poisoning Effects on Nitrogen-Coordinated-Iron-Carbon (FeNC) Catalysts for Oxygen Reduction Reaction”, J. Phys. Chem. C, 124 10324 (2020).
82. R. Martin, M. Kim, C.J. Lee, M. Shariff, F. Feng, R. Meyer, A. Asthagiri, and J.F. Weaver, “Molecular Adsorption of N2 on IrO2(110)”, J. Chem. Phys., 152, 074712 (2020).
81. M. Kim, A.D. Franklin, R. Martin, Y.Bian, J.F. Weaver, and A. Asthagiri, “Kinetics of low- temperature methane activation on IrO2(110): Role of local surface hydroxide species”, J. Catalysis, 383 181 (2020).
80. Q. Zhang, R.E. Warburton, and A. Asthagiri, “A Water-Solvated Model for Oxygen Reduction on Nitrogen-Doped Graphene”, (in prep).
79. W. Luo and A. Asthagiri, “Coverage Dependent Microkinetic Modeling of Cobalt Catalysed Water-Gas Shift Reaction”, (in prep).
78. S.F. Yuk & A. Asthagiri, “Enantiospecificity of chiral metal(874) surfaces: importance of three-point interactions”, (in prep).
77. T. Liu, W. Luo, D.R. Cole, and A. Asthagiri, “Water adsorption on doped olivine(010) surfaces: Effect of Alkali and Transition Metal Cation Doping”, J. Chem. Phys. (in press).
76. T. Li, M. Kim, Z. Liang, A. Asthagiri, and J.F. Weaver, “Hydrogen oxidation on oxygen-rich IrO2(110)”, Catalysis, Structure & Reactivity (in press).
75. R. Martin, M. Kim, A. Franklin, Y. Bian, A. Asthagiri, and J.F. Weaver, “Adsorption and Oxidation of Propane and Cyclopropane on IrO2(110)”, Phys. Chem. Phys. Chem., 20, 29264 (2018).
74. Q. Zhang and A. Asthagiri, “Solvation Effects on DFT Prediction of ORR Activity on Metal Surfaces”, Catalysis Today, 323, 35 (2019).
73. M. Kim, L. Pan, J.F. Weaver, and A. Asthagiri, “Initial reduction of the PdO(101) surface: Role of oxygen vacancy formation kinetics”, J. Phys. Chem. C, 122, 26007 (2018). [Selected for supplementary cover]
72. S.J. Tjung, Q. Zhang, J.J. Repicky, S.F. Yuk, X. Nie, N.M. Santagata, A. Asthagiri, and J.A. Gupta, “STM and DFT studies of CO2 adsorption on O-Cu(100) surface”, Surface Science, 679, 50 (2019).
71. V. Mehar, M. Kim, M. Shipilin, M. van den Bossche, H. Gronbeck, E. Lundgren, A. Asthagiri, and J.F. Weaver, “Understanding the intrinsic surface reactivity of multilayer vs. single-layer PdO(101) on Pd(100)”, ACS Catalysis, 8, 8553 (2018).
70. Y. Bian, M. Kim, T. Li, A. Asthagiri, and J.F. Weaver, “Facile Dehydrogenation of Ethane on the IrO2(110) Surface”, J. Amer. Chem. Soc., 140, 2665 (2018). [Selected as JACS spotlights]
69. J. Husek, A. Cirri, S. Biswas, A. Asthagiri, and L. Robert Baker, “Hole Thermalization Dynamics Facilitate Ultrafast Spatial Charge Separation in CuFeO2 photocathodes”, J. Phys. Chem. C, 122, 11300 (2018).
69. Y. Bian, M. Kim, T. Li, A. Asthagiri, and J.F. Weaver, “Facile Dehydrogenation of Ethane on the IrO2(110) Surface”, J. Amer. Chem. Soc., 140, 2665 (2018). [Featured in JACS spotlights]
68. Z. Liang, M. Kim, T. Li, R. Rai, A. Asthagiri, and J.F. Weaver, “Adsorption and Oxidation of Ethylene on the Stoichiometric and O-Rich RuO2(110) Surfaces”, J. Phys. Chem. C, 37 20375-20386 (2017).
67. Z. Liang, M. Kim, A. Asthagiri, and J.F. Weaver, “Dissociative chemisorption and oxidation of H2 on the stoichiometric IrO2(110) surface”, Topics in Catalysis (in press).
66. Z. Liang, T. Li, M. Kim, A. Asthagiri, J.F. Weaver, "Low-temperature activation of methane on the IrO2(110) surface," Science, 356, 6335 (2017).
65. T. Li, M. Kim, R. Rai, Z. Liang, A.Asthagiri, and J.F. Weaver, “Adsorption of alkanes on stoichiometric and oxygen-rich RuO2(110),” Phys. Chem. Chem. Phys., 18, 22647 (2016).
64. Q. Zhang, K. Mamtani, D. Jain, U. Ozkan, and A. Asthagiri, “CO poisoning effects on FeNC and CNx ORR Catalysts: A Combined Experimental-Computational Study,” J. Chem. Phys. C, 120, 15173 (2016).
63. L. Pan, J.F. Weaver, and A. Asthagiri, “First principles study of O2 adsorption on PdO(101) surface with hybrid functionals,” Topics in Catalysis, (in press).
62. A. Asthagiri, D.A. Dixon, Z. Dohnalek, B.D. Kay, J.A. Rodriguez, R. Rousseau, D.J. Stacchiola, and J.F. Weaver, “Catalytic Chemistry on Oxide Nanostructures,” in Oxide Materials at the Two-Dimensional Limit, Vol. 234, pg. 251-280, Springer (2016).
61. T. Li, R. Rai, Z. Liang, M. Kim, A.Asthagiri, and J.F. Weaver, “Adsorption and oxidation of n-butane on the stoichiometric RuO2(110) surface,” J. Phys. Chem. C, 120, 9863 (2016).
60. R. Rai, T. Li, Z. Liang, M. Kim, A. Asthagiri, and J.F. Weaver, “Growth and Termination of a Rutile IrO2(100) Layer on Ir(111)”, Surf. Sci. (2016).
59. Z. Huang, W. Luo, L. Ma, M. Yu, M. He, W. Chen, A. Asthagiri, and Y. Wu, “Electrocatalytic Hydrogen Evolution Activity of dimeric [Mo2S12]2- clusters: a molecular analog of MoS2 Edges”, Angew. Chemie, 54, 15181 (2015).
58. W. Luo, X. Nie, M.J. Janik, and A. Asthagiri, “Facet dependence of CO2 reduction paths on Cu electrodes”, ACS Catalysis, 6, 219 (2016).
57. S.A. Akhade, W. Luo, X. Nie, A. Asthagiri, and M.J. Janik, “Theoretical insight on reactivity trends in CO2 electroreduction across transition metals”, Cat. Sci. Tech. (in press DOI: 10.1039/C5CY01339A).
56. J. Choi, L. Pan, V. Mehar, F. Zhang, A. Asthagiri, and J.F. Weaver, “Promotion of CO Oxidation on PdO(101) by adsorbed H2O”, Surf. Sci. (in press).
55. F. Zhang, L. Pan, J. Choi, V. Mehar, J.T. Diulus, A. Asthagiri, and J.F. Weaver, “Propane s-complexes on PdO(101): Spectroscopic evidence for the selective coordination and activation of primary C-H bonds”, Angew. Chemie, 127, 14113 (2015).
54. S. Yuk & A. Asthagiri, “A first-principles study of Pt thin films on SrTiO3(100): Support effects on CO adsorption” J. Chem. Phys., 142, 124704 (2015).
53. J. Choi, L. Pan, F. Zhang, J.T. Diulus, A. Asthagiri, and J.F. Weaver, “Molecular adsorption of NO on PdO(101)”, Surf. Sci. (in press doi:10.1016/j.susc.2015.01.010).
52. J.F. Weaver, F. Zhang, L. Pan, T. Li, and A. Asthagiri, “Vacancy-mediated processes in the oxidation of CO on PdO(101)”, Accounts of Chemical Research, 48, 1515 (2015).
51. F. Zhang, L. Pan, T. Li, J.T. Diulus, A. Asthagiri, and J.F. Weaver, “CO oxidation on PdO(101) during temperature programmed reaction spectroscopy: Role of oxygen vacancies”, J. Phys. Chem. C, 118, 28647 (2014).
50. S.A. Akhade, W. Luo, X. Nie, N. Bernstein, A. Asthagiri, and M.J. Janik, “Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals”, Phys. Chem. Chem. Phys., 16, 20429 (2014).
49. F. Zhang, T. Li, L. Pan, A. Asthagiri, and J.F. Weaver, “CO oxidation on single and multilayer Pd oxides on Pd(111): mechanistic insights from RAIRS”, Cat. Sci. & Tech. 4, 3826 (2014).
48. W. Luo & A. Asthagiri, “An Ab Initio Thermodynamics Study of Cobalt Surfaces Under Ethanol Steam Reforming Conditions”, Cat. Sci. & Tech., 4, 3379 (2014).
47. W. Luo & A. Asthagiri, “A Density Functional Theory Study of Methanol Steam Reforming on Co(0001) and Co(111) surfaces”, J. Phys. Chem. C, 118, 15274 (2014).
46. J.F. Weaver, C. Hakanoglu, A. Antony, and A. Asthagiri, “Alkane Activation on Crystalline Metal Oxide Surfaces”, Chem. Soc. Rev. (2014).
45. T. Liang, Y. Cheng, X. Nie, W. Luo, A. Asthagiri, M.J. Janik, E. Andrews, J. Flake and S.B. Sinnott, “Molecular Dynamics simulations of CO2 reduction on Cu(111) and Cu on ZnO(10-10) surface using charge optimized many body potentials”, Catal. Comm., 52, 84 (2014).
44. X. Nie, G.L. Griffin, M.J. Janik, and A. Asthagiri, “Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions”, Catal. Comm., 52, 88 (2014).
43. S. Yuk & A. Asthagiri, “A first-principles study of methyl lactate adsorption on the chiral Cu(643) surface”, Surf. Sci. (2014).
42. Y-T. Cheng, T. Liang, X. Nie, K. Choudhary, S.R. Philpot, A. Asthagiri, and S.B. Sinnott, “Cu Cluster Deposition on ZnO(10-10): Morphology and Growth Mode Predicted from Molecular Dynamics Simulations”, Surf. Sci., 621, 109 (2014).
41. X. Nie, W. Luo, M.J. Janik, and A. Asthagiri, “Reaction mechanisms of CO2 electrochemical reduction on Cu(111) determined with density functional theory”, J. Catal., 312, 108-122 (2014).
40. M. Patterson, X. Nie, F. Wang, R.L. Kurtz, S.B. Sinnott, A. Asthagiri, and P.T. Sprunger, "Growth and Structure of Cu and Au on the Non-polar ZnO(10–10) Surface: STM, XPS, and DFT Studies", J. Phys. Chem. C, 117, 18386 (2013).
39. A. Antony, A. Asthagiri, and J.F. Weaver, “Pathways and kinetics for the C-H bond cleavage of methane and ethane on PdO(101)”, J. Chem. Phys., 139, 104702 (2013).
38. B. Brooks Hinojosa, A. Asthagiri, and J.C. Nino, “Energy Landscape in Frustrated Systems: Cation Hopping in Pyrochlores”, Appl. Phys. Lett., 103, 022901 (2013).
37. N. Martin, M. Van den Bossche, H. Gronbeck, C. Hakanoglu, J. Gustafson, S. Blomberg, A. Arman, A. Antony, R. Rai, A. Asthagiri, J.F. Weaver, E. Lundgren, "Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT", J. Phys. Chem. C 117, 13510-13519 (2013).
36. C. Hakanoglu, F. Zhang, A. Antony, A. Asthagiri, and J.F. Weaver, “Selectivity in the initial C-H bond cleavage of n-butane on PdO(101)”, Phys. Chem. Chem. Phys. 15, 12075-12087 (2013).
35. X. Bao, X. Nie, D. von Deak, E.J. Biddinger, W. Luo, A. Asthagiri, U.S. Ozkan, and C.M. Hadad, “A first-principles study of the role of quarternary-N doping on the oxygen reduction reaction activity and selectivity of graphene edge sites”, Topics in Catalysis, 56, 1623 (2013).
34. X. Nie, M.R. Esopi, M.J. Janik, and A. Asthagiri, “Selectivity of CO2 reduction on Cu Electrodes: The Role of Kinetics of Elementary Steps”, Angew. Chemie., 52, 2459 (2013). [chosen for inside back cover]
33. A. Antony, A. Asthagiri, and J.F. Weaver, “Pathways for C-H bond cleavage of propane s-complexes on PdO(101)”, Phys. Chem. Chem. Phys., 14, 12202 (2012).
32. Y-T. Cheng, T-R. Shan, B. Devine, D. Lee, T. Liang, B.B. Hinojosa, S.R. Phillpot, A. Asthagiri, and S.B. Sinnott, “Atomistic Simulations of the Adsorption and Migration Barriers of Cu Adatoms on ZnO Surfaces using COMB Potentials”, Surf. Sci., 606, 1280 (2012).
31. J.A. Hinojosa, C. Hakanoglu, A. Antony, A. Asthagiri and J.F. Weaver, “Adsorption of CO2 on a PdO(101) thin film”, J. Phys. Chem. C 116, 3007-3016 (2012).
30. A. Antony, A. Asthagiri, and J.F. Weaver, “Dispersion effects on density functional theory calculations of alkane adsorption on PdO(101) and Pd(111)”, J. Chem. Phys., 136, 054702 (2012).
29. C. Hakanoglu, A. Antony, A. Asthagiri, and J.F. Weaver, “High selectivity for primary C-H bond cleavage of a propane s-complex on PdO(101)”, J. Amer. Chem. Soc., 133, 16196 (2011).
28. B. Brooks Hinojosa, A. Asthagiri, and J.C. Nino, “Capturing dynamic cation hopping in cubic pyrochlores”, App. Phys. Lett., 99, 082903 (2011).
27. R.K. Behera, C-W. Lee, D. Lee, A.N. Morozovska, S.B. Sinnott, A. Asthagiri, V. Gopalan, and S.R. Phillpot, “Structure and Energetics of 180o domain walls in PbTiO3 by density functional theory”, J. Phys.: Condens. Matter., 23, 175902 (2011).
26. T-R. Shan, B.D. Devine, J.M. Hawkins, A. Asthagiri, S.R. Phillpot, and S.B. Sinnott, “Second-generation charge-optimized many-body potential for Si/SiO2 and Amorphous silica”, Phys. Rev. B, 82, 235302 (2010).
25. B. Brooks-Hinojosa, T. Van Cleve, and A. Asthagiri, “A first-principles study of H2O adsorption and disassociation on the SrTiO3(100) surface”, Molecular Simulation, 36, 604-617 (2010).
24. C. Hakanoglu, J.M. Hawkins, A. Asthagiri, and J.F. Weaver, “Strong kinetic isotope effect in the dissociative chemisorptions of H2 on a PdO(101) thin film”, J. Phys. Chem. C., 114, 11485-11497 (2010).
23. J.F. Weaver, C. Hakanoglu, J.M. Hawkins, and A. Asthagiri, “Molecular adsorption of small alkanes on a PdO(101) thin film: Evidence of s-complex formation”, J. Chem. Phys., 132, 024709 (2010).
22. J.F. Weaver, J.A. Hinojosa Jr., C. Hakanoglu, A. Antony, J.M. Hawkins, and A. Asthagiri, “Precursor-mediated dissociation of n-butane on a PdO(101) thin film”, Catal. Today, 160, 213 (2010).
21. B. Brooks-Hinojosa, P.M. Lang, and A. Asthagiri, “The influence of sulfur substitution on the atomic displacement in Bi2Ti2O7”, J. Solid State Chemistry, 183 262-269 (2010).
20. J.M. Hawkins, J.F. Weaver and A. Asthagiri, “A density functional theory study of the initial oxidation of the Pt(111) surface”, Phys. Rev. B 79 125434 (2009).
19. H.H. Kan, R.J. Colmyer, A. Asthagiri, and J.F. Weaver, “Adsorption of water on a PdO(101) thin film: Evidence of an adsorbed HO-H2O complex”, J. Phys. Chem. C, 113 1495-1506 (2009).
18. R.K. Behera, B. Brooks-Hinojosa, S.B. Sinnott, A. Asthagiri, and S.R. Phillpot, “Coupling of surface relaxation and polarization in PbTiO3 from atomistic simulation”, J. Phys.: Cond. Matt. 20 395004 (2008).
17. B. Brooks-Hinojosa, J.C. Nino, and A. Asthagiri, “A First-Principles Study of Cubic Bismuth Pyrochlores”, Phys. Rev. B 77 104123 (2008).
16. S.R. Phillpot, S.B. Sinnott, and A. Asthagiri, “Atomic-Level Simulation of Ferroelectricity in Oxides: Current Status and Opportunities”, Annual Review of Materials Research, 37 239-270 (2007).
15. A. Asthagiri and R.M. Hazen, “An ab inito Study of Adsorption of Alanine on the Chiral Calcite() Surface”, Molecular Simulation, 33 343-351 (2007).
14. M. Ahart, A. Asthagiri, Z-G. Ye, P. Dera, H-K. Mao, R.E. Cohen, and R.J. Hemley, “Brillouin scattering and Molecular Dynamics study of the elastic properties of Pb(Mg3Nb2/3)O3”, Phys. Rev. B 75 144410 (2007).
13. A. Asthagiri, Z. Wu, N. Choudhury, R. E. Cohen, “Multiscale Modeling of Relaxor Ferroelectrics”, Ferroelectrics, 333 69-78 (2006).
12. M. Ahart, A. Asthagiri, R. E. Cohen, J.L. Yarger, H-K. Mao, and R. J. Hemley, “Brillouin spectroscopy of relaxor ferroelectrics and metal hydrides”, Materials Science and Engineering A 442 519-522 (2006).
11. M. Ahart, A. Asthagiri, P. Dera, H-K. Mao, R. E. Cohen, and R. J. Hemley, “Single-domain electromechanical constants for Pb(Zn1/3Nb2/3)O3-4.5%PbTiO3 from micro-Brillouin scattering”, Applied Physics Letters, 88 042908 (2006).
10. A. Asthagiri and D.S. Sholl, “Pt thin films on the polar LaAlO3(100) surface: A First-principles study”, Physical Review B, 73 125432 (2006).
9. M. Sepliarsky, A. Asthagiri, S.R. Phillpot, M.G. Stachiotti, and R.L. Migoni, “Atomic-Level Simulation of Ferroelectricity in Oxide Materials”, Curr. Op. in Solid State & Mater. Sci., 9 107-113 (2005).
8. A. Asthagiri and D.S. Sholl, “Adsorption of Pt on the Low Miller Index SrTiO3 Surfaces: a first principles study”, Surface Science, 581 66-87 (2005).
7. M. Sepliarsky, Z. Wu, A.Asthagiri, and R. E. Cohen, “Atomistic Model Potential for PbTiO3 and PMN by Fitting First Principles Results”, Ferroelectrics, 301 55-59 (2004).
6. A. Asthagiri and D.S. Sholl, “Pt Thin Films on Stepped SrTiO3 Surfaces: SrTiO3(620) and SrTiO3(622)”, Journal of Molecular Catalysis A, 216 233-245 (2004).
5. A. Asthagiri, C. Niederberger, A. Francis, L.M. Porter, P. Salvador, and D.S. Sholl, "Thin Pt Films on the Polar SrTiO3(111) Surface: an experimental and theoretical study", Surface Science, 537 134-152 (2003).
4. A. Asthagiri and D.S. Sholl, “First Principles Study of Pt Adhesion and Growth on SrO- and TiO2-terminated SrTiO3(100)” J. Chem. Phys., 116 9914-9925 (2002).
3. T.D. Power, A. Asthagiri, and D.S. Sholl, "The Effect of Thermal Roughening on the Enantiospecificity of Naturally Chiral Pt Surfaces" Langmuir, 18 3737-3748 (2002).
2. A. Asthagiri, P.J. Feibelman, and D.S. Sholl, “Thermal Fluctuations in the Structure of Naturally Chiral Pt Surfaces” Topics in Catalysis, 18 193-200 (2002).
1. D.S. Sholl, A. Asthagiri, and T.D. Power, “Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents” Journal of Physical Chemistry B, 105 4771-4782 (2001).