Pitt | Swanson Engineering
Keith, John A
Chem/Petroleum Engineering
Keith, John A
Inaugural Richard King Mellon Faculty Fellow in Energy
Faculty
Assistant Professor
Office: 804 Benedum Hall
download vcard

Postdoctoral in Mechanical & Aerospace Engineering, Princeton University, 2010-2013

Postdoctoral in Electrochemistry, University of Ulm, 2007-2010

PhD in Chemistry, California Institute of Technology, 2002-2007

BA in Chemistry, Wesleyan University, 1997-2001

Catalysis

Computational Chemistry

Materials

Renewable energy

(2014) Pittsburgh Business Times Who's Who in Energy.

(2013) R.K. Mellon Faculty Fellow in Energy.

(2008) Alexander von Humboldt Postdoctoral Fellowship.

(2001) American Chemical Society: Connecticut Valley Regional Award.

(2001) Bradley Prize for outstanding undergraduate thesis in chemistry.

(2001) Phi Beta Kappa.

(2000) American Chemical Society Analytical Chemistry Award.

Keith, J.A., and Carter, E.A., 2015, "Correction to "Theoretical Insights into Electrochemical CO2 Reduction Mechanisms Catalyzed by Surface-Bound Nitrogen Heterocycles".," The Journal of Physical Chemistry Letters, vol.6, no.3, p. 568.

Grice, K.A., Groenenboom, M.C., Manuel, J.D.A., Sovereign, M.A., and Keith, J.A., 2015, "Examining the selectivity of borohydride for carbon dioxide and bicarbonate reduction in protic conditions," Fuel, vol.150, pp. 139-145.

Marjolin, A., and Keith, J.A., 2015, "Thermodynamic descriptors for molecules that catalyze efficient CO2 electroreductions," ACS Catalysis, vol.5, no.2, pp. 1123-1130.

Alidoust, N., Toroker, M.C., Keith, J.A., and Carter, E.A., 2014, "Significant reduction in NiO band gap upon formation of Lix Ni1-x O alloys: applications to solar energy conversion.," ChemSusChem, vol.7, no.1, pp. 195-201.

Kanan, D.K., Keith, J.A., and Carter, E.A., 2014, "First-Principles Modeling of Electrochemical Water Oxidation on MnO:ZnO(001)," ChemElectroChem, vol.1, no.2, pp. 407-415.

Li, P., Henkelman, G.A., Keith, J.A., and Johnson, J.K., 2014, "Elucidation of aqueous solvent-mediated hydrogen-transfer reactions by ab initio molecular dynamics and nudged elastic-band studies of NaBH4 hydrolysis," Journal of Physical Chemistry C, vol.118, no.37, pp. 21385-21399.

Muñoz-García, A.B., Ritzmann, A.M., Pavone, M., Keith, J.A., and Carter, E.A., 2014, "Oxygen transport in perovskite-type solid oxide fuel cell materials: insights from quantum mechanics.," Accounts of Chemical Research, vol.47, no.11, pp. 3340-8.

Oyeyemi, V.B., Keith, J.A., and Carter, E.A., 2014, "Accurate bond energies of biodiesel methyl esters from multireference averaged coupled-pair functional calculations.," The Journal of Physical Chemistry. A, vol.118, no.35, pp. 7392-403.

Oyeyemi, V.B., Keith, J.A., and Carter, E.A., 2014, "Trends in bond dissociation energies of alcohols and aldehydes computed with multireference averaged coupled-pair functional theory.," The Journal of Physical Chemistry. A, vol.118, no.17, pp. 3039-50.

Oyeyemi, V.B., Krisiloff, D.B., Keith, J.A., Libisch, F., Pavone, M., and Carter, E.A., 2014, "Size-extensivity-corrected multireference configuration interaction schemes to accurately predict bond dissociation energies of oxygenated hydrocarbons.," The Journal of Chemical Physics, vol.140, no.4, p. 044317.

Ritzmann, A.M., Pavone, M., Muñoz-García, A.B., Keith, J.A., and Carter, E.A., 2014, "Ab initio DFT+U analysis of oxygen transport in LaCoO3: The effect of Co3+ magnetic states," Journal of Materials Chemistry A, vol.2, no.21, pp. 8060-8074.

Keith, J.A., and Carter, E.A., 2013, "Electrochemical reactivities of pyridinium in solution: Consequences for CO2 reduction mechanisms," Chemical Science, vol.4, no.4, pp. 1490-1496.

Keith, J.A., and Carter, E.A., 2013, "Theoretical insights into electrochemical CO2 reduction mechanisms catalyzed by surface-bound nitrogen heterocycles," Journal of Physical Chemistry Letters, vol.4, no.23, pp. 4058-4063.

Keith, J.A., Grice, K.A., Kubiak, C.P., and Carter, E.A., 2013, "Elucidation of the selectivity of proton-dependent electrocatalytic CO2 reduction by fac-Re(bpy)(CO)3Cl.," Journal of The American Chemical Society, vol.135, no.42, pp. 15823-9.

Benson, E.E., Sampson, M.D., Grice, K.A., Smieja, J.M., Froehlich, J.D., Friebel, D., Keith, J.A., Carter, E.A., Nilsson, A., and Kubiak, C.P., 2013, "The electronic states of rhenium bipyridyl electrocatalysts for CO2 reduction as revealed by X-ray absorption spectroscopy and computational quantum chemistry.," Angewandte Chemie (International Ed. in English), vol.52, no.18, pp. 4841-4.

Kanan, D., Keith, J.A., and Carter, E.A., 2013, "Water adsorption on MnO:ZnO(001) - From single molecules to bilayer coverage," Surface Science, vol.617, pp. 218-224.

Ritzmann, A.M., Muñoz-García, A.B., Pavone, M., Keith, J.A., and Carter, E.A., 2013, "Ab Initio DFT+U analysis of oxygen vacancy formation and migration in La1-xSrxFeO3-d (x = 0, 0.25, 0.50)," Chemistry of Materials, vol.25, no.15, pp. 3011-3019.

Ritzmann, A.M., Muñoz-García, A.B., Pavone, M., Keith, J.A., and Carter, E.A., 2013, "Ab initio evaluation of oxygen diffusivity in LaFeO3: The role of lanthanum vacancies," MRS Communications, vol.3, no.3, pp. 161-166.

Keith, J.A., and Carter, E.A., 2012, "Quantum chemical benchmarking, validation, and prediction of acidity constants for substituted pyridinium ions and pyridinyl radicals," Journal of Chemical Theory and Computation, vol.8, no.9, pp. 3187-3206.

Keith, J.A., and Carter, E.A., 2012, "Theoretical insights into pyridinium-based photoelectrocatalytic reduction of CO2.," Journal of The American Chemical Society, vol.134, no.18, pp. 7580-3.

Keith, J.A., Behenna, D.C., Sherden, N., Mohr, J.T., Ma, S., Marinescu, S.C., Nielsen, R.J., Oxgaard, J., Stoltz, B.M., and Goddard WA, 3.R.D., 2012, "The reaction mechanism of the enantioselective Tsuji allylation: inner-sphere and outer-sphere pathways, internal rearrangements, and asymmetric C-C bond formation.," Journal of The American Chemical Society, vol.134, no.46, pp. 19050-60.

Liao, P., Keith, J.A., and Carter, E.A., 2012, "Water oxidation on pure and doped hematite (0001) surfaces: prediction of Co and Ni as effective dopants for electrocatalysis.," Journal of The American Chemical Society, vol.134, no.32, pp. 13296-309.

Oyeyemi, V.B., Keith, J.A., Pavone, M., and Carter, E.A., 2012, "Insufficient Hartree-Fock exchange in hybrid DFT functionals produces bent alkynyl radical structures," Journal of Physical Chemistry Letters, vol.3, no.3, pp. 289-293.

Keith, J.A., Anton, J., Kaghazchi, P., and Jacob, T., 2011, "Modeling Catalytic Reactions on Surfaces with Density Functional Theory," in Modeling and Simulation of Heterogeneous Catalytic Reactions, Wiley-VCH, pp. 1-38.

Kleiner, K., Comas Vives, A., Naderian, M., Mueller, J.E., Fantauzzi, D., Mesgar, M., Keith, J.A., Anton, J., and Jacob, T., 2011, "Multiscale modeling of Au-island ripening on Au(100)," Advances in Physical Chemistry, vol.2011.

Keith, J.A., and Jacob, T., 2010, "Atomic-level elucidation of the initial stages of self-assembled monolayer metallization and nanoparticle formation.," Chemistry (Weinheim An Der Bergstrasse, Germany), vol.16, no.41, pp. 12381-6.

Keith, J.A., and Jacob, T., 2010, "Theoretical studies of Pd metal deposition on the v3 × v3 4-mercaptopyridine self-assembled monolayer," Electrochimica Acta, vol.55, no.27, pp. 8258-8262.

Keith, J.A., and Jacob, T., 2010, "Theoretical studies of potential-dependent and competing mechanisms of the electrocatalytic oxygen reduction reaction on Pt(111).," Angewandte Chemie (International Ed. in English), vol.49, no.49, pp. 9521-5.

Keith, J.A., Fantauzzi, D., Jacob, T., and Van Duin, A.C.T., 2010, "Reactive forcefield for simulating gold surfaces and nanoparticles," Physical Review B - Condensed Matter and Materials Physics, vol.81, no.23.

Keith, J.A., Jerkiewicz, G., and Jacob, T., 2010, "Theoretical investigations of the oxygen reduction reaction on Pt(111).," Chemphyschem : A European Journal of Chemical Physics and Physical Chemistry, vol.11, no.13, pp. 2779-94.

Anderson, B.J., Keith, J.A., and Sigman, M.S., 2010, "Experimental and computational study of a direct O2-coupled Wacker oxidation: water dependence in the absence of Cu salts.," Journal of The American Chemical Society, vol.132, no.34, pp. 11872-4.

Gao, W., Keith, J.A., Anton, J., and Jacob, T., 2010, "Oxidation of formic acid on the Pt(111) surface in the gas phase.," Dalton Transactions (Cambridge, England : 2003), vol.39, no.36, pp. 8450-6.

Gao, W., Keith, J.A., Anton, J., and Jacob, T., 2010, "Theoretical elucidation of the competitive electro-oxidation mechanisms of formic acid on Pt(111).," Journal of The American Chemical Society, vol.132, no.51, pp. 18377-85.

Keith, J.A., and Henry, P.M., 2009, "The mechanism of the Wacker reaction: a tale of two hydroxypalladations.," Angewandte Chemie (International Ed. in English), vol.48, no.48, pp. 9038-49.

Keith, J.A., Nielsen, R.J., Oxgaard, J., Goddard, W.A.I., and Henry, P.M., 2009, "Comment on "mechanism and kinetics of the wacker process: A quantum mechanical approach"," Organometallics, vol.28, no.6, pp. 1618-1619.

Lu, J.Y., Keith, J.A., Shen, W.Z., Schürmann, M., Preut, H., Jacob, T., and Arndt, H.D., 2008, "Regioselective de novo synthesis of cyanohydroxypyridines with a concerted cycloaddition mechanism.," Journal of The American Chemical Society, vol.130, no.40, pp. 13219-21.

Keith, J.A., Behenna, D.C., Mohr, J.T., Ma, S., Marinescu, S.C., Oxgaard, J., Stoltz, B.M., and Goddard WA, 3.R.D., 2007, "The inner-sphere process in the enantioselective Tsuji allylation reaction with (S)-t-Bu-phosphinooxazoline ligands.," Journal of The American Chemical Society, vol.129, no.39, pp. 11876-7.

Keith, J.A., Nielsen, R.J., Oxgaard, J., and Goddard WA, 3.R.D., 2007, "Unraveling the Wacker oxidation mechanisms.," Journal of The American Chemical Society, vol.129, no.41, pp. 12342-3.

Keith, J.A., Oxgaard, J., and Goddard WA, 3.R.D., 2006, "Inaccessibility of beta-hydride elimination from -OH functional groups in Wacker-type oxidation.," Journal of The American Chemical Society, vol.128, no.10, pp. 3132-3.

Keith, J.A., 2012, "Future challenges in CO2 reduction," CECAM Workshop, Bremen, Germany.

Liao, P., Keith, J.A., and Carter, E.A., 2012, "Hematite-Based Photoanodes with Manganese, Cobalt, and Nickel Additives," 12-2755-1.