Mechanism of Pt3Co nanocatalysts to improve the performance for oxygen reduction reactions: DFT study on oxygen adsorption and durability of different facets

被引：4

作者：

Wang, Quan ^{[1
]}

Qi, Tianwu ^{[1
]}

Mi, Baosen ^{[1
]}

Huo, Qinghui ^{[1
]}

Tong, Shengfu ^{[2
]}

Qin, Ziwei ^{[1
]}

Zhou, Ke ^{[3
]}

Wang, Hongbin ^{[1
,4
]}

机构：

[1] Shanghai Univ, Sch Mat Sci & Engn, Shanghai 200444, Peoples R China

[2] Jinhua Adv Res Inst, Dept Sustainable Energy & Mat Sci, Jinhua 321013, Zhejiang, Peoples R China

[3] H2E Technol Zhejiang Co LTD, Jinhua 321000, Zhejiang, Peoples R China

[4] Shanghai Engn Res Ctr Met Parts Green Remanufactur, Shanghai 200444, Peoples R China

来源：

MATERIALS SCIENCE AND ENGINEERING B-ADVANCED FUNCTIONAL SOLID-STATE MATERIALS | 2023年 / 289卷

关键词：

Density functional theory; Oxygen reduction reaction; Electronic structure; Catalytic activity mechanism; Durability; CATALYTIC-ACTIVITY; PARTICLE-SIZE; ELECTROCATALYSTS; NANOPARTICLES; ALLOYS; NANOWIRES; SUPPORT; CATHODE; ORIGIN; IMPACT;

D O I：

10.1016/j.mseb.2022.116202

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Pt3Co nanocatalyst shows better oxygen reduction reaction (ORR) activity and durability toward Pt. In this paper, the oxygen adsorption, durability and the ORR mechanism of Pt3Co are investigated based on density functional theory (DFT) calculations by CASTEP code. The adsorption energy of O atom at each site on (100), (1 1 0), and (1 1 1) surfaces indicated that the adsorption strength of O atom on Pt3Co surface follows the order (100) > (110) > (1 1 1). In addition, the ORR mechanism is explored through the electron density difference, d -band center, and the ORR elementary reactions. The results are consistent with the tendency for adsorption energy and prove that the O hydrogenation step is the rate-determining step on Pt3Co (1 1 1). Furthermore, the calculation of surface Pt vacancy formation energy reveals that the Pt3Co (1 1 1) catalyst has the best durability. The results could guide the design of surface crystal orientation of Pt3Co nanocatalyst for ORR.

引用

页数：8

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