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Research Article | Open Access

DFT study on ORR catalyzed by bimetallic Pt-skin metals over substrates of Ir, Pd and Au

Xueqiang Qia,b( )Tingting YangaPingbo LiaZidong Weib( )
College of Chemistry and Chemical Engineering, Chongqing University of Technology, Chongqing, 400054, China
The State Key Laboratory of Power Transmission Equipment & System Security and New Technology, College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044, China
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Abstract

Bimetallic Pt-skin catalyst is a class of near-surface alloy (NSA) that owns a high degree of control over composition. Herein, density functional theory (DFT) is used to calculate the energetics of oxygen reduction reaction (ORR) on Pt-skin over Ir, Pd and Au substrates. A Brønsted-Evans-Polanyi (BEP) relationship can be determined for the oxygen molecule dissociation. The binding energy of both atomic oxygen and hydroxyl radical is found to correlate well with the d band center of Pt-skin atoms. Their catalytic activities show the volcano relationship as the positions of each substrate in the periodic table. The effect of surface strain, band structure and charge transfer on the d band center is well studied, and it can be found that the surface strain effect plays a dominant role for all Pt-skin catalysts. Ir substrate makes the d band center of Pt-skin go far away from the Fermi level, while Au substrate makes it move towards the Fermi level. Being different from both Ir and Au, Pd substrate makes the d band center of Pt-skin comparable with the monometallic Pt.

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Nano Materials Science
Pages 287-292
Cite this article:
Qi X, Yang T, Li P, et al. DFT study on ORR catalyzed by bimetallic Pt-skin metals over substrates of Ir, Pd and Au. Nano Materials Science, 2023, 5(3): 287-292. https://doi.org/10.1016/j.nanoms.2021.06.002

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Received: 16 January 2021
Accepted: 04 March 2021
Published: 09 August 2021
© 2021 Chongqing University.

This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

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