beta-Arsenene Monolayer: A Promising Electrocatalyst for Anodic Chlorine Evolution Reaction

doi:10.3390/catal12030296

	beta-Arsenene Monolayer: A Promising Electrocatalyst for Anodic Chlorine Evolution Reaction
	Liu, Junxian 1; Hinsch, Jack Jon 1; Yin, Huajie 2; Liu, Porun 1; Zhao, Huijun 1; Wang, Yun 1
刊名	CATALYSTS
	2022-03-01
卷号	12
关键词	2D group-VA monolayers chlorine evolution reaction electrocatalysis selectivity
DOI	10.3390/catal12030296
通讯作者	Wang, Yun(yun.wang@griffith.edu.au)
英文摘要	Materials innovation plays an essential role to address the increasing demands of gaseous chlorine from anodic chlorine evolution reaction (CER) in chlor-alkali electrolysis. In this study, two-dimensional (2D) semiconducting group-VA monolayers were theoretically screened for the electrochemical CER by means of the density functional theory (DFT) method. Our results reveal the monolayered beta-arsenene has the ultralow thermodynamic overpotential of 0.068 V for CER, which is close to that of the commercial Ru/Ir-based dimensionally stable anode (DSA) of 0.08 V @ 10 mA cm(-2) and 0.13 V from experiments and theory, respectively. The change of CER pathways via Cl* intermediate on 2D beta-arsenene also efficiently suppresses the parasitical oxygen gas production because of a high theoretical oxygen evolution reaction (OER) overpotential of 1.95 V. Our findings may therefore expand the scope of the electrocatalysts design for CER by using emerging 2D materials.
资助项目	Australian Commonwealth Government ; Pawsey Supercomputing Centre in Perth ; Australian government ; Government ofWestern Australia
WOS关键词	OXYGEN EVOLUTION ; PLANE-WAVE ; COMPETING CHLORINE ; ANATASE TIO2 ; SELECTIVITY ; RUO2(110) ; SURFACE ; PERFORMANCE ; NANOSHEETS ; EFFICIENT
WOS研究方向	Chemistry
语种	英语
出版者	MDPI
WOS记录号	WOS:000775714700001
资助机构	Australian Commonwealth Government ; Pawsey Supercomputing Centre in Perth ; Australian government ; Government ofWestern Australia
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/128257]
专题	中国科学院合肥物质科学研究院
通讯作者	Wang, Yun
作者单位	1.Griffith Univ, Ctr Catalysis & Clean Energy, Sch Environm & Sci, Gold Coast, Qld 4222, Australia 2.Chinese Acad Sci, Inst Solid State Phys, Hefei 230031, Peoples R China
推荐引用方式 GB/T 7714	Liu, Junxian,Hinsch, Jack Jon,Yin, Huajie,et al. beta-Arsenene Monolayer: A Promising Electrocatalyst for Anodic Chlorine Evolution Reaction[J]. CATALYSTS,2022,12.
APA	Liu, Junxian,Hinsch, Jack Jon,Yin, Huajie,Liu, Porun,Zhao, Huijun,&Wang, Yun.(2022).beta-Arsenene Monolayer: A Promising Electrocatalyst for Anodic Chlorine Evolution Reaction.CATALYSTS,12.
MLA	Liu, Junxian,et al."beta-Arsenene Monolayer: A Promising Electrocatalyst for Anodic Chlorine Evolution Reaction".CATALYSTS 12(2022).