William G. Lowrie Department of Chemical and Biomolecular Engineering

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Aravind Asthagiri

Associate ProfessorChemical & Biomolecular Eng

221A Koffolt Laboratories
140 W Nineteenth Ave
Columbus, OH 43210


About Me


  • B.S., The Ohio State University, 1998
  • Ph.D., Carnegie Mellon University, 2003

Key Honors and Distinctions

  • Carnegie Institution of Washington Postdoctoral Fellowship, 2003
  • American Physical Society Travel Award, 2002
  • Carnegie Mellon University Graduate Student Travel Award, 1999, 2002

Research Areas

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.



  • CHEGSA Symposium Honorable Mention Award, CHEGSA


  • Chemical Engineering Graduate Student Association (CHEGSA) Symposium Award, Chemical Engineering Graduate Student Association

Journal Articles


  • 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 10 1-13
  • Nie,Xiaowa; Esopi,Monica,R; Janik,Michael,J; Asthagiri,Aravind, "Selectivity of CO2 Reduction on Copper Electrodes: The Role of the Kinetics of Elementary Steps." ANGEWANDTE CHEMIE-INTERNATIONAL EDITION 52 9 2459-2462


  • A. Antony, A. Asthagiri, and J.F. Weaver, "Dispersion effects on DFT calculations of alkane adsorption on PdO(101) and Pd(111)." J. Chem. Phys 136
  • Cheng,Yu-Ting; Shan,Tzu-Ray; Devine,Bryce; Lee,Donghwa; Liang,Tao; Hinojosa,Beverly,B; Phillpot,Simon,R; Asthagiri,Aravind; Sinnott,Susan,B, "Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials." SURFACE SCIENCE 606 15-16 1280-1288
  • Hinojosa,Jose,A; Antony,Abbin; Hakanoglu,Can; Asthagiri,Aravind; Weaver,Jason,F, "Adsorption of CO2 on a PdO(101) Thin Film." JOURNAL OF PHYSICAL CHEMISTRY C 116 4 3007-3016
  • Antony,Abbin; Hakanoglu,Can; Asthagiri,Aravind; Weaver,Jason,F, "Dispersion-corrected density functional theory calculations of the molecular binding of n-alkanes on Pd(111) and PdO(101).." The Journal of chemical physics 136 5 054702-?


  • Behera,Rakesh,K; Lee,Chan-Woo; Lee,Donghwa; Morozovska,Anna,N; Sinnott,Susan,B; Asthagiri,Aravind; Gopalan,Venkatraman; Phillpot,Simon,R, "Structure and energetics of 180 degrees domain walls in PbTiO3 by density functional theory." JOURNAL OF PHYSICS-CONDENSED MATTER 23 17
  • Weaver,Jason,F; Hakanoglu,Can; Antony,Abbin; Asthagiri,Aravind, "High Selectivity for Primary C-H Bond Cleavage of Propane sigma-Complexes on the PdO(101) Surface." JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 133 40 16196-16200
  • Hinojosa,Beverly,Brooks; Asthagiri,Aravind; Nino,Juan,C, "Capturing dynamic cation hopping in cubic pyrochlores." APPLIED PHYSICS LETTERS 99 8
  • Weaver,Jason,F; Hinojosa,Jose,A; Hakanoglu,Can; Antony,Abbin; Hawkins,Jeffery,M; Asthagiri,Aravind, "Precursor-mediated dissociation of n-butane on a PdO(101) thin film." CATALYSIS TODAY 160 1 213-227


  • Shan,Tzu-Ray; Devine,Bryce,D; Hawkins,Jeffery,M; Asthagiri,Aravind; Phillpot,Simon,R; Sinnott,Susan,B, "Second-generation charge-optimized many-body potential for Si/SiO2 and amorphous silica." PHYSICAL REVIEW B 82 23
  • Hakanoglu,Can; Hawkins,Jeffery,M; Asthagiri,Aravind; Weaver,Jason,F, "Strong Kinetic Isotope Effect in the Dissociative Chemisorption of H-2 on a PdO(101) Thin Film." JOURNAL OF PHYSICAL CHEMISTRY C 114 26 11485-11497
  • Weaver,Jason,F; Hakanoglu,Can; Hawkins,Jeffery,M; Asthagiri,Aravind, "Molecular adsorption of small alkanes on a PdO(101) thin film: Evidence of sigma-complex formation." JOURNAL OF CHEMICAL PHYSICS 132 2
  • Hinojosa,Beverly,Brooks; Lang,Paul,M; Asthagiri,Aravind, "The influence of sulfur substitution on the atomic displacement in Bi2Ti2O7." JOURNAL OF SOLID STATE CHEMISTRY 183 1 262-269
  • 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


  • Hawkins,Jeffery,M; Weaver,Jason,F; Asthagiri,Aravind, "Density functional theory study of the initial oxidation of the Pt(111) surface." PHYSICAL REVIEW B 79 12
  • Kan,Heywood,H; Colmyer,Robert,J; Asthagiri,Aravind; Weaver,Jason,F, "Adsorption of Water on a PdO(101) Thin Film: Evidence of an Adsorbed HO-H2O Complex." JOURNAL OF PHYSICAL CHEMISTRY C 113 4 1495-1506


  • Hinojosa,Beverly,Brooks; Nino,Juan,C; Asthagiri,Aravind, "First-principles study of cubic Bi pyrochlores." PHYSICAL REVIEW B 77 10
  • Behera,R,K; Hinojosa,B,B; Sinnott,S,B; Asthagiri,A; Phillpot,S,R, "Coupling of surface relaxation and polarization in PbTiO3 from atomistic simulation." JOURNAL OF PHYSICS-CONDENSED MATTER 20 39


  • Ahart,Muhtar; Asthagiri,Aravind; Ye,Zuo-Guang; Dera,Przemyslaw; Mao,Ho-kwang; Cohen,Ronald,E; Hemley,Russell,J, "Brillouin scattering and molecular dynamics study of the elastic properties of Pb(Mg1/3Nb2/3)O-3." PHYSICAL REVIEW B 75 14
  • Phillpot,Simon,R; Sinnott,Susan,B; Asthagiri,Aravind, "Atomic-level simulation of ferroelectricity in oxides: Current status and opportunities." ANNUAL REVIEW OF MATERIALS RESEARCH 37 239-270
  • A. Asthagiri and R.M. Hazen, "An ab inito Study of Adsorption of Alanine on the Chiral Calcite( ) Surface." Molecular Simulation 33 343-351


  • A. Asthagiri, Z. Wu, N. Choudhury, R. E. Cohen, "Multiscale Modeling of Relaxor Ferroelectrics." Ferroelectrics 333 69-78
  • A. Asthagiri and D.S. Sholl, "Pt thin films on the polar LaAlO3(100) surface: A First-principles study." Physical Review B 73
  • 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
  • Ahart,M; Asthagiri,A; Dera,P; Mao,H,K; Cohen,R,E; Hemley,R,J, "Single-domain electromechanical constants for Pb(Zn1/3Nb2/3)O-3-4.5%PbTiO3 from micro-Brillouin scattering." APPLIED PHYSICS LETTERS 88 4


  • 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
  • Sepliarsky,M; Asthagiri,A; Phillpot,S,R; Stachiotti,M,G; Migoni,R,L, "Atomic-level simulation of ferroelectricity in oxide materials." CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE 9 3 107-113


  • 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
  • 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


  • 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


  • 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
  • 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
  • A. Asthagiri and D.S. Sholl, "First Principles Study of Pt Adhesion and Growth on SrO- and TiO2-terminated SrTiO3(100)." Journal of Chemical Physics 116 9914-9925


  • D.S. Sholl, A. Asthagiri, and T.D. Power, "Naturally Chiral Metal Surfaces as Enantiospecific Adsorbents." Journal of Physical Chemistry B 105 4771-4782

Unknown Year

  • M. Patterson, X. Nie, F. Wang, R. Kurtz, S.B. Sinnott, A. Asthagiri, and P. Sprunger, "Growth and Structure of Cu and Au on the Non-polar ZnO(10–10) Surface: STM, XPS, and DFT Studies." . Phys. Chem. C
  • 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
  • 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
  • N. Martin, M. Van den Bossche, H. Gronbeck, C. Hakanoglu, J. Gustafson, S. Blomberg, A. Arman, A. Antony, R. Rai, A. Asthagiri, J. Weaver, E. Lundgren, "Dissociative Adsorption of Hydrogen on PdO(101) Studied by HRCLS and DFT." J. Phys. Chem. C

Unknown Year

  • B. Brooks Hinojosa, J.C. Nino, and A. Asthagiri, "Role of vacancies on cation displacement in pyrochlores." Phys. Rev. B
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