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The stability and catalytic activity of W₁₃@Pt₄₂ core-shell structure.

ABSTRACT: This paper reports a study of the electronic properties, structural stability and catalytic activity of the W₁₃@Pt₄₂ core-shell structure using the First-principles calculations. The degree of corrosion of W₁₃@Pt₄₂ core-shell structure is simulated in acid solutions and through molecular absorption. The absorption energy of OH for this structure is lower than that for Pt₅₅, which inhibits the poison effect of O containing intermediate. Furthermore we present the optimal path of oxygen reduction reaction catalyzed by W₁₃@Pt₄₂. Corresponding to the process of O molecular decomposition, the rate-limiting step of oxygen reduction reaction catalyzed by W₁₃@Pt₄₂ is 0.386 eV, which is lower than that for Pt55 of 0.5?eV. In addition by alloying with W, the core-shell structure reduces the consumption of Pt and enhances the catalytic efficiency, so W₁₃@Pt₄₂ has a promising perspective of industrial application.

SUBMITTER: Huo JR

PROVIDER: S-EPMC5069721 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature

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The stability and catalytic activity of W13@Pt42 core-shell structure.

Huo Jin-Rong JR Wang Xiao-Xu XX Li Lu L Cheng Hai-Xia HX Su Yan-Jing YJ Qian Ping P

Scientific reports 20161019

This paper reports a study of the electronic properties, structural stability and catalytic activity of the W13@Pt42 core-shell structure using the First-principles calculations. The degree of corrosion of W13@Pt42 core-shell structure is simulated in acid solutions and through molecular absorption. The absorption energy of OH for this structure is lower than that for Pt55, which inhibits the poison effect of O containing intermediate. Furth ...[more]

PMID: 27759038

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