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

doi:10.1016/j.catcom.2020.106090

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	Transition metal-doped alpha-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study
	Zhang, P; Xu, XJ; Song, EH; Hou, XL; Yang, XJ; Mi, JL; Huang, J; Stampfl, C
	2020-09-01
Source Publication	CATALYSIS COMMUNICATIONS
ISSN	1566-7367
Subtype	Article
Abstract	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.
DOI	10.1016/j.catcom.2020.106090
WOS Keyword	CATALYTIC-ACTIVITY ; REDUCTION ; CONVERSION ; MECHANISM ; AMMONIA ; DESIGN
Language	英语
WOS Research Area	Chemistry
Publisher	ELSEVIER
Citation statistics
Document Type	期刊论文
Identifier	http://ir.sic.ac.cn/handle/331005/27796
Collection	中国科学院上海硅酸盐研究所
Recommended Citation GB/T 7714	Zhang, P,Xu, XJ,Song, EH,et al. Transition metal-doped alpha-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study[J]. CATALYSIS COMMUNICATIONS,2020.
APA	Zhang, P.,Xu, XJ.,Song, EH.,Hou, XL.,Yang, XJ.,...&Stampfl, C.(2020).Transition metal-doped alpha-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study.CATALYSIS COMMUNICATIONS.
MLA	Zhang, P,et al."Transition metal-doped alpha-borophene as potential oxygen and hydrogen evolution electrocatalyst: A density functional theory study".CATALYSIS COMMUNICATIONS (2020).

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