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Books (edited):

1. Computational Catalysis, Royal Society of Chemistry, 2014.


Peer-Reviewed Publications:

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).