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Elucidating Challenges of Reactions with Correlated Reactant and Product Binding Energies on an Example of Oxygen Reduction Reaction

Yu, Ted H. and Torres, Randy and Merinov, Boris V. and Goddard, William A. (2016) Elucidating Challenges of Reactions with Correlated Reactant and Product Binding Energies on an Example of Oxygen Reduction Reaction. Journal of Molecular Catalysis A: Chemical, 423 . pp. 449-456. ISSN 1381-1169. doi:10.1016/j.molcata.2016.07.008.

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Using density functional theory (DFT), Pt-based sandwich catalysts have been studied to identify a strategy for improving the energetically unfavorable O hydration catalytic reaction (O + H_2O → 2OH) in fuel cells. The challenge for this type of reaction is that the reactant, O, and product, OH, have correlated binding energies, making the improvement of the overall energetics of the reaction problematic. We screened 28 different transition metals as the Pt-M-Pt sandwich middle layer and developed a new index that specifically describes the difficulty of the reaction which involves adsorbed atomic O as the reactant and adsorbed OH as the product. This index is found to predict well the barrier of the O hydration. In order to understand how the index can be optimized, we further studied the electronic density of states (DOS) to elucidate the DOS changes for the different Pt-M-Pt sandwiches. This gives insight on strategies that might be applied to improve the catalytic reactions where the reactant and product have correlated binding energies, which is in fact a common challenge in heterogeneous catalysis.

Item Type:Article
Related URLs:
URLURL TypeDescription
Yu, Ted H.0000-0003-3202-0981
Merinov, Boris V.0000-0002-2783-4262
Goddard, William A.0000-0003-0097-5716
Additional Information:© 2016 Elsevier. Received 5 February 2016, Revised 30 June 2016, Accepted 4 July 2016, Available online 5 July 2016. This work was supported by Ted Yu’s CSULB start up grant. Randy Torres was supported by the Hispanic Serving Institution (HSI-STEM) Winter Program, Louis Stokes Alliances for Minority Participation (LSAMP) Scholarship, Sally Cassanova Scholars Program, and the American Chemical Scholars Program. This work was partially supported by the National Science Foundation (grant CBET-1067848, Caltech). The facilities of the Materials and Process Simulation Center used in this study were established with grants from DURIP-ONR, DURIP-ARO, and NSF-CSEM.
Funding AgencyGrant Number
California State University, Long BeachUNSPECIFIED
Hispanic Serving Institution (HSI-STEM) Winter ProgramUNSPECIFIED
Louis Stokes Alliances for Minority Participation (LSAMP)UNSPECIFIED
Sally Cassanova Scholars ProgramUNSPECIFIED
American Chemical Scholars ProgramUNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Army Research Office (ARO)UNSPECIFIED
Subject Keywords:ORR, catalysis, DFT, density of state, fuel cells
Record Number:CaltechAUTHORS:20160708-121821265
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Official Citation:Ted H. Yu, Randy Torres, Boris V. Merinov, William A. Goddard, Elucidating challenges of reactions with correlated reactant and product binding energies on an example of oxygen reduction reaction, Journal of Molecular Catalysis A: Chemical, Volume 423, November 2016, Pages 449-456, ISSN 1381-1169, (
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:68926
Deposited By: Donna Wrublewski
Deposited On:08 Jul 2016 23:26
Last Modified:11 Nov 2021 04:06

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