Transition metal-doped α-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study

被引：36

作者：

Zhang, Peng ^{[1
,2
,3
]}

Xu, Xuejian ^{[3
]}

Song, Erhong ^{[4
]}

Hou, Xiuli ^{[3
]}

Yang, Xuejing ^{[3
]}

Mi, Jianli ^{[3
]}

Huang, Jun ^{[2
]}

Stampfl, Catherine ^{[1
]}

机构：

[1] Univ Sydney, Sch Phys, Sydney Nano Inst, Sydney, NSW 2006, Australia

[2] Univ Sydney, Sch Chem & Biomol Engn, Sydney Nano Inst, Lab Catalysis Engn, Sydney, NSW 2006, Australia

[3] Jiangsu Univ, Sch Mat Sci & Engn, Inst Adv Mat, Zhenjiang 212013, Jiangsu, Peoples R China

[4] Chinese Acad Sci, Shanghai Inst Ceram, Shanghai 200050, Peoples R China

来源：

CATALYSIS COMMUNICATIONS | 2020年 / 144卷

基金：

中国国家自然科学基金; 澳大利亚研究理事会; 中国博士后科学基金;

关键词：

Oxygen evolution reaction; Hydrogen evolution reaction; alpha-Borophene; Density functional theory; CATALYTIC-ACTIVITY; REDUCTION; CONVERSION; MECHANISM; AMMONIA; DESIGN;

D O I：

10.1016/j.catcom.2020.106090

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Based on density functional theory, transition metal-doped alpha-borophene was studied as potential electrocatalyst for the oxygen evolution reaction (OER) and the hydrogen evolution reaction (HER). It was found that Ni- and Pd-doped alpha-borophene sheets display advantageous catalytic activity toward OER, while Fe-, Co-, Cu-, Ru-, Rh-, Ag-, and Pt-doped alpha-borophene sheets can exhibit high catalytic activity toward HER. The most important aspect is that alpha-borophene can suppress the aggregation of Fe, Co, Ni, Cu, and Pd atoms toward clusters formation. Through rational selection, bimetal-doped alpha-borophene can exhibit excellent bifunctional catalysis toward OER and HER.

引用

页数：4

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