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Aravind Asthagiri

  • Associate Professor, Chemical & Biomolecular Eng
  • 418 CBEC
    151 W. Woodruff Ave
    Columbus, OH 43210
  • 614-688-8882

About

Education

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

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Professor Asthagiri studies catalysis and surface chemistry with a computation and modeling approach.

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

 

Honors

  • April, 2015

    Lumley Research Award.

  • January, 2003

    Carnegie Institution of Washington Fellowship.

  • January, 2002-
    December, 2002

    American Physical Society Travel Award.

  • January, 2002-
    December, 2002

    Carnegie Mellon University Graduate Student Travel Award.

  • January, 2001-
    December, 2001

    CHEGSA Symposium Honorable Mention Award.

  • January, 2000-
    December, 2000

    Chemical Engineering Graduate Student Association (CHEGSA) Symposium Award.

  • January, 1999-
    December, 1999

    Carnegie Mellon University Graduate Student Travel Award.

Presentations

  • "Computational Investigation of Bismuth Containing Pyrochlores." 2007, Presented at ACS National Meeting,
  • "Density functional theory studies of the reactivity of oxide phases on Pd(111).." 2009, Presented at AIChE Annual Meeting,
  • "Modeling the oxidation and reactivity of transition metal surfaces." 2010, Presented at Madri-Gras Conference on Computational Materials and Methods,
  • "Multiscale Modeling of Relaxor Ferroelectrics." 2005, Presented at 1st Florida Materials Simulators Workshop,
  • "First-principles studies of bismuth based pyrochlores." 2008, Presented at 4th Annual Meeting of the Florida Society for Materials Simulations - Florida State University Tallahassee, FL,
  • "Oxidation of Transition Metal Surfaces." 2008, Presented at AIChE National Meeting,
  • "First-principles Study of Displacement Pathways in Bismuth Pyrochlores." 2008, Presented at MRS Fall Meeting,
  • "Computational Heterogenous Catalysis." 2011, Presented at NSF Catalysis Workshop,
  • "Oxidation of Pt(111): a novel precursor to oxidation." 2009, Presented at DOE Contractor’s Meeting,
  • "Density Functional Theory – Application to Oxides." 2009, Presented at Spring School on Thermal Conductivity and Related Transport Properties of Oxides, Gainesville, FL,
  • "Developing the Link Between Atomic Level Structure and Macroscopic Properties." 2010, Presented at Electronic Materials and Applications,
  • "Multiscale Modeling of Relaxor Ferroelectrics." 2006, Presented at 2nd Florida Materials Simulators Workshop,
  • "Multiscale Modeling of Electroceramics." 2010, Presented at International Materials Research Congress IMRC X1X,
  • "First-Principles Studies of the Oxidation of Transition Metal Surfaces." 2009, Presented at Florida American Vacuum Society Meeting,
  • "Computational investigation of bismuth containing pyrochlores." 2008, Presented at Annual Joint Symposium & Exhibition Florida Chapter of the AVS Science and Technology Society (FLAVS) and Florida Society for Microscopy (FSM) - University of Central Florida Orlando, FL,
  • "Multiscale Modeling of Relaxor Ferroelectrics." 2006, Presented at AIChE National Meeting,
  • "Growth of Thin Metal Films on Metal Oxide Surfaces." 2006, Presented at AIChE National Meeting,
  • "First-principles Studies of Amino Acid Adsorption on Chiral Mineral Surfaces." 2006, Presented at Foundations of Molecular Modeling and Simulation,
  • "Modeling of Amino Acid Adsorption on Chiral Mineral Surfaces." 2007, Presented at AICHE National Meeting,
  • "Computational Study of Displacement in Bismuth Pyrochlores." 2008, Presented at MRS Fall National Meeting,
  • "Computational Study of Displacement in Bismuth Pyrochlores." 2008, Presented at 33rd International ACerS Conference,
  • "Computational Study of Displacement Pathways in Bismuth Pyrochlores." 2009, Presented at ACerS 33rd International Conference and Exposition on Advanced Ceramics and Composites,
  • "Computational Investigation of Bi Containing Pyrochlores." 2008, Presented at Multiscale Materials Modeling 4th International Conference,
  • "Density functional theory study of the initial oxidation of the Pt(111) surface." 2009, Presented at AIChE Annual Meeting,
  • "Displacement Pathways in Bismuth Pyrochlores." 2009, Presented at AIChE Annual Meeting,
  • "First-Principles Study of Small Molecule Adsorption on SrTiO3 Surfaces." 2009, Presented at AIChE Annual Meeting,
  • "Electrocatalytic Reductin of CO2 to CH3OH." 2011, Presented at EFRC Theory Day,
  • "Naturally Chiral Surfaces." 2007, Presented at 3rd Florida Materials Simulators Workshop,
  • "Oxidation of Transition Metal Surfaces." 2008, Presented at 82nd ACS Colloids & Surface Science Symposium,
  • "Multi-scale modeling of catalysts: a dynamic surface under reaction conditions." 2009, Presented at EFRC Surface Science Meeting, Baton Rouge, LA,
  • "First-principles Studies of Amino Acid Adsorption on Chiral Mineral Surfaces." 2005, Presented at AIChE National Meeting,
  • "Oxidation and Reduction of Transition Metals." 2008, Presented at 4th Florida Materials Simulators Workshop,
  • "DFT Studies of the Reactivity of Oxide Phases on Pd(111)." 2008, Presented at AIChE National Meeting,
  • "STM study of high-coverage structures of atomic oxygen on Pt(111): p(2×1) and Pt oxide chains." 2008, Presented at AIChE National Meeting,
  • "A density functional theory study of the initial oxidation of the Pt(111) surface." 2009, Presented at 5th Annual Meeting of the Florida Society for Materials Simulations – University of Florida Gainesville, FL,
  • "Atomic hopping in cubic pyrochlores." 2009, Presented at 5th Annual Meeting of the Florida Society for Materials Simulations – University of Florida Gainesville, FL,

Papers in Proceedings

2019

  • Jain, D.; Mamtani, K.; Gustin, V.; Gunduz, S. et al. "Development of alternative materials to replace precious metals in sustainable catalytic technologies." (1 2019).

2014

  • Akhade, S.A.; Luo, W.; Nie, X.; Bernstein, N. et al. "Surface coverage of reaction intermediates during CO2electroreduction and their impact on catalyst performance." (1 2014).
  • Pan, L.; Zhang, F.; Li, T.; Diulus, J. et al. "Chemisorption and oxidation of CO on Pdo(101) from density functional calculations." (1 2014).

2013

  • Esopi, M.; Regula, M.; Nie, X.; Asthagiri, A. et al. "Electrode potential dependent activation barriers approximated with density functional theory." (1 2013).
  • Nie, X.; Asthagiri, A.; Janik, M. "DFT studies of electrochemical reduction of CO2 on Cu electrodes." (1 2013).
  • Asthagiri, A.; Yuk, S. "Enantiospecificity of thin metal films on chiral SrTiO3 surfaces." (1 2013).

2011

  • Hinojosa, B.B.; Nino, J.C.; Asthagiri, A. "Dielectric properties of bismuth pyrochlores from first principles calculations." (1 2011).
  • Weaver, J.F.; Asthagiri, A.; Hinojosa, J.; Hakanoglu, C. et al. "Adsorption and activation of n-alkanes on a Pdo(101) thin film." (12 2011).

2008

  • Kan, H.H.; Colmyer, R.J.; Asthagiri, A.R.; Weaver, J.F. "Adsorption of water on a Pdo(101) thin film: Evidence of an adsorbed HO-H2O complex." (12 2008).

2006

  • Asthagiri, A.; Wu, Z.; Choudhury, N.; Cohen, R.E. "Advances in first-principles studies of transducer materials." (5 2006).