We investigated the influence of compressive surface strain on the progression of oxygen reduction reaction (ORR) on Pt(111) surface using the density functional theory (DFT) calculation method. Specifically, we calculated the binding energies of all the chemical species possibly involved in ORR and the reaction energies (heat of reaction and activation energy) of all the possible ORR elementary reactions on the Pt(111) surfaces with −2% and −3% strain. Our DFT results indicate that all the ORR species bind more weakly on the compressively strained surfaces than on an unstrained surface owing to strain-induced d-electron band broadening. Our DFT calculations further predict that both OOH dissociation and HOOH dissociation pathways could be active for ORR on the Pt(111) surface with compressive strain between −2% and −3%. Moreover, the activation energies of the ORR rate-determining steps on the compressively strained Pt(111) surfaces were found to be lower than that on the unstrained Pt(111) surface. It was thus inferred that a −2% to −3% surface strain could lead to enhanced ORR activity on the Pt(111) catalysts. Consequently, our study suggests that tuning surface strain is an effective way to improve the performance of Pt-based electrocatalysts for ORR.
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28 September 2014
Research Article|
September 30 2014
Beneficial compressive strain for oxygen reduction reaction on Pt (111) surface
Shyam Kattel;
Shyam Kattel
Department of Mechanical Engineering and Materials Science,
University of Pittsburgh
, Pittsburgh, Pennsylvania 15261, USA
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Guofeng Wang
Guofeng Wang
a)
Department of Mechanical Engineering and Materials Science,
University of Pittsburgh
, Pittsburgh, Pennsylvania 15261, USA
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a)
Author to whom corresponding should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 141, 124713 (2014)
Article history
Received:
June 06 2014
Accepted:
September 16 2014
Citation
Shyam Kattel, Guofeng Wang; Beneficial compressive strain for oxygen reduction reaction on Pt (111) surface. J. Chem. Phys. 28 September 2014; 141 (12): 124713. https://doi.org/10.1063/1.4896604
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