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Aravind R. Asthagiri, Ph.D. - Publications

Affiliations: 
2003 Carnegie Mellon University, Pittsburgh, PA 
Area:
Transport Through Nanoporous Materials, Chiral Surface Chemistry
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67 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Martin R, Kim M, Lee CJ, Mehar V, Albertin S, Hejral U, Merte LR, Lundgren E, Asthagiri A, Weaver JF. High Resolution X-ray Photoelectron Spectroscopy of an IrO(110) Film on Ir(100). The Journal of Physical Chemistry Letters. PMID 32787312 DOI: 10.1021/Acs.Jpclett.0C01805  0.395
2020 Martin R, Kim M, Lee CJ, Shariff MS, Feng F, Meyer RJ, Asthagiri A, Weaver JF. Molecular chemisorption of N on IrO(110). The Journal of Chemical Physics. 152: 074712. PMID 32087661 DOI: 10.1063/1.5142210  0.379
2020 Kim M, Franklin AD, Martin R, Bian Y, Weaver JF, Asthagiri A. Kinetics of low-temperature methane activation on IrO2(1 1 0): Role of local surface hydroxide species Journal of Catalysis. 383: 181-192. DOI: 10.1016/J.Jcat.2020.01.027  0.369
2019 Liu T, Luo W, Cole DR, Asthagiri A. Water adsorption on olivine(010) surfaces: Effect of alkali and transition metal cation doping. The Journal of Chemical Physics. 150: 044703. PMID 30709306 DOI: 10.1063/1.5058770  0.353
2019 Kim M, Franklin A, Martin R, Feng F, Li T, Liang Z, Asthagiri A, Weaver JF. Adsorption and Oxidation of CH4 on Oxygen-Rich IrO2(110) The Journal of Physical Chemistry C. 123: 27603-27614. DOI: 10.1021/Acs.Jpcc.9B08215  0.357
2019 Tjung SJ, Zhang Q, Repicky JJ, Yuk SF, Nie X, Santagata NM, Asthagiri A, Gupta JA. STM and DFT studies of CO2 adsorption on O-Cu(100) surface Surface Science. 679: 50-55. DOI: 10.1016/J.Susc.2018.08.013  0.415
2019 Zhang Q, Asthagiri A. Solvation effects on DFT predictions of ORR activity on metal surfaces Catalysis Today. 323: 35-43. DOI: 10.1016/J.Cattod.2018.07.036  0.438
2019 Fugate EA, Biswas S, Clement MC, Kim M, Kim D, Asthagiri A, Baker LR. The role of phase impurities and lattice defects on the electron dynamics and photochemistry of CuFeO2 solar photocathodes Nano Research. 12: 2390-2399. DOI: 10.1007/S12274-019-2493-6  0.34
2018 Martin R, Kim M, Franklin A, Bian Y, Asthagiri A, Weaver JF. Adsorption and oxidation of propane and cyclopropane on IrO(110). Physical Chemistry Chemical Physics : Pccp. PMID 30427331 DOI: 10.1039/C8Cp06125D  0.358
2018 Bian Y, Kim M, Li T, Asthagiri A, Weaver JF. Facile Dehydrogenation of Ethane on the IrO2(110) Surface. Journal of the American Chemical Society. PMID 29376362 DOI: 10.1021/Jacs.7B13599  0.432
2018 Mehar V, Kim M, Shipilin M, Bossche MVd, Gustafson J, Merte LR, Hejral U, Gronbeck H, Lundgren E, Asthagiri A, Weaver JF. Understanding the Intrinsic Surface Reactivity of Single-Layer and Multilayer PdO(101) on Pd(100) Acs Catalysis. 8: 8553-8567. DOI: 10.1021/Acscatal.8B02191  0.323
2018 Kim M, Pan L, Weaver JF, Asthagiri A. Initial Reduction of the PdO(101) Surface: Role of Oxygen Vacancy Formation Kinetics The Journal of Physical Chemistry C. 122: 26007-26017. DOI: 10.1021/Acs.Jpcc.8B08226  0.404
2018 Husek J, Cirri A, Biswas S, Asthagiri A, Baker LR. Hole Thermalization Dynamics Facilitate Ultrafast Spatial Charge Separation in CuFeO2 Solar Photocathodes Journal of Physical Chemistry C. 122: 11300-11304. DOI: 10.1021/Acs.Jpcc.8B02996  0.306
2018 Li T, Kim M, Liang Z, Asthagiri A, Weaver JF. Dissociative Chemisorption and Oxidation of H 2 on the Stoichiometric IrO 2 (110) Surface Topics in Catalysis. 61: 397-411. DOI: 10.1007/S11244-017-0877-Y  0.358
2017 Liang Z, Li T, Kim M, Asthagiri A, Weaver JF. Low-temperature activation of methane on the IrO2(110) surface. Science (New York, N.Y.). 356: 299-303. PMID 28428421 DOI: 10.1126/Science.Aam9147  0.369
2017 Liang Z, Kim M, Li T, Rai R, Asthagiri AR, Weaver JF. Adsorption and Oxidation of Ethylene on the Stoichiometric and O-Rich RuO2(110) Surfaces Journal of Physical Chemistry C. 121: 20375-20386. DOI: 10.1021/Acs.Jpcc.7B06865  0.409
2017 Pan L, Weaver JF, Asthagiri A. First Principles Study of Molecular O2 Adsorption on the PdO(101) Surface Topics in Catalysis. 60: 401-412. DOI: 10.1007/S11244-016-0705-9  0.417
2016 Li T, Kim M, Rai R, Liang Z, Asthagiri A, Weaver JF. Adsorption of alkanes on stoichiometric and oxygen-rich RuO2(110). Physical Chemistry Chemical Physics : Pccp. PMID 27477390 DOI: 10.1039/C6Cp04195G  0.394
2016 Akhade SA, Luo W, Nie X, Asthagiri A, Janik MJ. Theoretical insight on reactivity trends in CO2 electroreduction across transition metals Catalysis Science and Technology. 6: 1042-1053. DOI: 10.1039/C5Cy01339A  0.385
2016 Luo W, Nie X, Janik MJ, Asthagiri A. Facet Dependence of CO2 Reduction Paths on Cu Electrodes Acs Catalysis. 6: 219-229. DOI: 10.1021/Acscatal.5B01967  0.35
2016 Zhang Q, Mamtani K, Jain D, Ozkan U, Asthagiri A. CO Poisoning Effects on FeNC and CNx ORR Catalysts: A Combined Experimental–Computational Study Journal of Physical Chemistry C. 120: 15173-15184. DOI: 10.1021/Acs.Jpcc.6B03933  0.371
2016 Li T, Rai R, Liang Z, Kim M, Asthagiri A, Weaver JF. Adsorption and Oxidation of n-Butane on the Stoichiometric RuO2(110) Surface The Journal of Physical Chemistry C. 120: 9863-9873. DOI: 10.1021/Acs.Jpcc.6B02316  0.426
2016 Choi J, Pan L, Mehar V, Zhang F, Asthagiri A, Weaver JF. Promotion of CO oxidation on PdO(101) by adsorbed H2O Surface Science. 650: 203-209. DOI: 10.1016/J.Susc.2015.08.043  0.42
2015 Huang Z, Luo W, Ma L, Yu M, Ren X, He M, Polen S, Click K, Garrett B, Lu J, Amine K, Hadad C, Chen W, Asthagiri A, Wu Y. Dimeric [Mo2 S12 ](2-) Cluster: A Molecular Analogue of MoS2 Edges for Superior Hydrogen-Evolution Electrocatalysis. Angewandte Chemie (International Ed. in English). PMID 26482571 DOI: 10.1002/Anie.201507529  0.337
2015 Zhang F, Pan L, Choi J, Mehar V, Diulus JT, Asthagiri A, Weaver JF. Propane σ-Complexes on PdO(101): Spectroscopic Evidence of the Selective Coordination and Activation of Primary CH Bonds. Angewandte Chemie (International Ed. in English). PMID 26420576 DOI: 10.1002/Anie.201505237  0.392
2015 Weaver JF, Zhang F, Pan L, Li T, Asthagiri A. Vacancy-Mediated Processes in the Oxidation of CO on PdO(101). Accounts of Chemical Research. 48: 1515-23. PMID 25933250 DOI: 10.1021/Acs.Accounts.5B00101  0.404
2015 Yuk SF, Asthagiri A. A first-principles study of Pt thin films on SrTiO3(100): Support effects on CO adsorption. The Journal of Chemical Physics. 142: 124704. PMID 25833600 DOI: 10.1063/1.4915521  0.438
2015 Rai R, Li T, Liang Z, Kim M, Asthagiri A, Weaver JF. Growth and termination of a rutile IrO2(100) layer on Ir(111) Surface Science. DOI: 10.1016/J.Susc.2016.01.018  0.396
2015 Choi J, Pan L, Zhang F, Diulus JT, Asthagiri A, Weaver JF. Molecular adsorption of NO on PdO(101) Surface Science. DOI: 10.1016/J.Susc.2015.01.010  0.364
2014 Akhade SA, Luo W, Nie X, Bernstein NJ, Asthagiri A, Janik MJ. Poisoning effect of adsorbed CO during CO2 electroreduction on late transition metals. Physical Chemistry Chemical Physics : Pccp. 16: 20429-35. PMID 25165989 DOI: 10.1039/C4Cp03340J  0.414
2014 Weaver JF, Hakanoglu C, Antony A, Asthagiri A. Alkane activation on crystalline metal oxide surfaces. Chemical Society Reviews. 43: 7536-47. PMID 24480977 DOI: 10.1039/C3Cs60420A  0.428
2014 Zhang F, Li T, Pan L, Asthagiri A, Weaver JF. CO oxidation on single and multilayer Pd oxides on Pd(111): Mechanistic insights from RAIRS Catalysis Science and Technology. 4: 3826-3834. DOI: 10.1039/C4Cy00938J  0.35
2014 Luo W, Asthagiri A. An ab initio thermodynamics study of cobalt surface phases under ethanol steam reforming conditions Catalysis Science & Technology. 4: 3379-3389. DOI: 10.1039/C4Cy00582A  0.395
2014 Zhang F, Pan L, Li T, Diulus JT, Asthagiri A, Weaver JF. CO Oxidation on PdO(101) during Temperature-Programmed Reaction Spectroscopy: Role of Oxygen Vacancies Journal of Physical Chemistry C. 118: 28647-28661. DOI: 10.1021/Jp509383V  0.372
2014 Luo W, Asthagiri A. Density Functional Theory Study of Methanol Steam Reforming on Co(0001) and Co(111) Surfaces Journal of Physical Chemistry C. 118: 15274-15285. DOI: 10.1021/Jp503177H  0.447
2014 Yuk SF, Asthagiri A. A first-principles study of methyl lactate adsorption on the chiral Cu (643) surface Surface Science. 629: 28-34. DOI: 10.1016/J.Susc.2014.03.007  0.364
2014 Cheng YT, Liang T, Nie X, Choudhary K, Phillpot SR, Asthagiri A, Sinnott SB. Cu cluster deposition on ZnO 10 1 ̄ 0: Morphology and growth mode predicted from molecular dynamics simulations Surface Science. 621: 109-116. DOI: 10.1016/J.Susc.2013.10.025  0.325
2014 Nie X, Luo W, Janik MJ, Asthagiri A. Reaction mechanisms of CO2 electrochemical reduction on Cu(1 1 1) determined with density functional theory Journal of Catalysis. 312: 108-122. DOI: 10.1016/J.Jcat.2014.01.013  0.406
2014 Nie X, Griffin GL, Janik MJ, Asthagiri A. Surface phases of Cu2O(111) under CO2 electrochemical reduction conditions Catalysis Communications. 52: 88-91. DOI: 10.1016/J.Catcom.2014.02.022  0.404
2014 Liang T, Cheng YT, Nie X, Luo W, Asthagiri A, Janik MJ, Andrews E, Flake J, Sinnott SB. Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(101̄0) using charge optimized many body potentials Catalysis Communications. 52: 84-87. DOI: 10.1016/J.Catcom.2013.11.033  0.332
2013 Antony A, Asthagiri A, Weaver JF. Pathways and kinetics of methane and ethane C-H bond cleavage on PdO(101). The Journal of Chemical Physics. 139: 104702. PMID 24050357 DOI: 10.1063/1.4819909  0.359
2013 Hakanoglu C, Zhang F, Antony A, Asthagiri A, Weaver JF. Selectivity in the initial C-H bond cleavage of n-butane on PdO(101). Physical Chemistry Chemical Physics : Pccp. 15: 12075-87. PMID 23595254 DOI: 10.1039/C3Cp50659B  0.328
2013 Nie X, Esopi MR, Janik MJ, Asthagiri A. Selectivity of CO(2) reduction on copper electrodes: the role of the kinetics of elementary steps. Angewandte Chemie (International Ed. in English). 52: 2459-62. PMID 23345201 DOI: 10.1002/Anie.201208320  0.329
2013 Patterson MC, Nie X, Wang F, Kurtz RL, Sinnott SB, Asthagiri A, Sprunger PT. Growth and structure of Cu and Au on the nonpolar ZnO(101̄0) surface: STM, XPS, and DFT studies Journal of Physical Chemistry C. 117: 18386-18397. DOI: 10.1021/Jp4037809  0.333
2013 Martin NM, Van Den Bossche M, Grönbeck H, Hakanoglu C, Gustafson J, Blomberg S, Arman MA, Antony A, Rai R, Asthagiri A, Weaver JF, Lundgren E. Dissociative adsorption of hydrogen on PdO(101) studied by HRCLS and DFT Journal of Physical Chemistry C. 117: 13510-13519. DOI: 10.1021/Jp4036698  0.401
2013 Bao X, Nie X, Von Deak D, Biddinger EJ, Luo W, Asthagiri A, Ozkan US, Hadad CM. A first-principles study of the role of quaternary-N doping on the oxygen reduction reaction activity and selectivity of graphene edge sites Topics in Catalysis. 56: 1623-1633. DOI: 10.1007/S11244-013-0097-Z  0.323
2012 Antony A, Asthagiri A, Weaver JF. Pathways for C-H bond cleavage of propane σ-complexes on PdO(101). Physical Chemistry Chemical Physics : Pccp. 14: 12202-12. PMID 22859257 DOI: 10.1039/C2Cp41900A  0.383
2012 Antony A, Hakanoglu C, Asthagiri A, Weaver JF. 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: 054702. PMID 22320754 DOI: 10.1063/1.3679167  0.328
2012 Hinojosa JA, Antony A, Hakanoglu C, Asthagiri A, Weaver JF. Adsorption of CO2 on a PdO(101) Thin Film Journal of Physical Chemistry C. 116: 3007-3016. DOI: 10.1021/Jp2104243  0.373
2012 Cheng YT, Shan TR, Devine B, Lee D, Liang T, Hinojosa BB, Phillpot SR, Asthagiri A, Sinnott SB. Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials Surface Science. 606: 1280-1288. DOI: 10.1016/J.Susc.2012.04.007  0.393
2011 Weaver JF, Hakanoglu C, Antony A, Asthagiri A. High selectivity for primary C-H bond cleavage of propane σ-complexes on the PdO(101) surface. Journal of the American Chemical Society. 133: 16196-200. PMID 21899358 DOI: 10.1021/Ja206599K  0.322
2010 Weaver JF, Hakanoglu C, Hawkins JM, Asthagiri A. Molecular adsorption of small alkanes on a PdO(101) thin film: Evidence of sigma-complex formation. The Journal of Chemical Physics. 132: 024709. PMID 20095696 DOI: 10.1063/1.3277672  0.387
2010 Hinojosa BB, Cleve TV, Asthagiri A. A first-principles study of H2O adsorption and dissociation on the SrTiO3(100) surface Molecular Simulation. 36: 604-617. DOI: 10.1080/08927021003762746  0.419
2010 Hakanoglu C, Hawkins JM, Asthagiri A, Weaver JF. Strong kinetic isotope effect in the dissociative chemisorption of H 2 on a PdO(101) thin film Journal of Physical Chemistry C. 114: 11485-11497. DOI: 10.1021/Jp101715J  0.369
2010 Hinojosa JA, Weaver JF, Hakanoglu C, Antony A, Hawkins JM, Asthagiri AR. Precursor-mediated dissociation of n-butane on a Pdo (101) thin film 10aiche - 2010 Aiche Annual Meeting, Conference Proceedings. DOI: 10.1016/J.Cattod.2010.06.012  0.399
2009 Hawkins JM, Weaver JF, Asthagiri AR. Density functional theory study of the initial oxidation of the Pt(111) surface Conference Proceedings - 2009 Aiche Annual Meeting, 09aiche. DOI: 10.1103/Physrevb.79.125434  0.396
2008 Hinojosa BB, Nino JC, Asthagiri A. First-principles study of cubic Bi pyrochlores Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.104123  0.315
2008 Behera RK, Hinojosa BB, Sinnott SB, Asthagiri A, Phillpot SR. Coupling of surface relaxation and polarization in PbTiO3 from atomistic simulation Journal of Physics Condensed Matter. 20. DOI: 10.1088/0953-8984/20/39/395004  0.411
2008 Kan HH, Colmyer RJ, Asthagiri AR, Weaver JF. Adsorption of water on a Pdo(101) thin film: Evidence of an adsorbed HO-H2O complex Aiche Annual Meeting, Conference Proceedings. DOI: 10.1021/Jp808008K  0.344
2007 Asthagiri A, Hazen RM. An ab initio study of adsorption of alanine on the chiral calcite surface Molecular Simulation. 33: 343-351. DOI: 10.1080/08927020601155485  0.413
2006 Asthagiri A, Sholl DS. Pt thin films on the polarLaAlO3(100)surface: A first-principles study Physical Review B. 73. DOI: 10.1103/Physrevb.73.125432  0.53
2006 Asthagiri A, Wu Z, Choudhury N, Cohen RE. Advances in First-Principles Studies of Transducer Materials Ferroelectrics. 333: 69-78. DOI: 10.1080/00150190600695750  0.324
2005 Asthagiri A, Sholl DS. DFT study of Pt adsorption on low index SrTiO3 surfaces: SrTiO3(100), SrTiO3(111) and SrTiO3(110) Surface Science. 581: 66-87. DOI: 10.1016/J.Susc.2005.02.033  0.589
2004 Asthagiri A, Sholl DS. Pt thin films on stepped SrTiO3 surfaces: SrTiO3(620) and SrTiO3(622) Journal of Molecular Catalysis a: Chemical. 216: 233-245. DOI: 10.1016/J.Molcata.2004.03.011  0.576
2003 Asthagiri A, Niederberger C, Francis AJ, Porter LM, Salvador PA, Sholl DS. Thin Pt films on the polar SrTiO3(1 1 1) surface: An experimental and theoretical study Surface Science. 537: 134-152. DOI: 10.1016/S0039-6028(03)00609-5  0.544
2002 Asthagiri A, Sholl DS. First principles study of Pt adhesion and growth on SrO- and TiO2-terminated SrTiO3(100) The Journal of Chemical Physics. 116: 9914-9925. DOI: 10.1063/1.1476322  0.545
2002 Asthagiri A, Feibelman PJ, Sholl DS. Topics in Catalysis. 18: 193-200. DOI: 10.1023/A:1013882404221  0.537
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