First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy

doi:10.1016/j.ijhydene.2020.06.266

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	First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy
	Xing, Weiwei 2,3; Chen, Xing-Qiu 1; Li, Xiaobing 2,3; Ma, Yingche 2,3; Chen, Bo 2,3; Liu, Kui 2,3
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2020-09-21
卷号	45 期号:46 页码:25555-25566
关键词	Hydrogen-vacancy interaction fcc metals Hydrogen clusters Hydrogen molecule Charge transfer
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2020.06.266
通讯作者	Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) ; Liu, Kui(kliu@imr.ac.cn)
英文摘要	Using ab initio density functional approach, we analyze the trapping behavior of Hydrogen atom in a series fcc structure metals (M = Ni, Cu and Al). From the calculations we found that the potential trapping sites in all these three metals is strongly correlated with the electron charges distribution and the swelling of the nH-Vac cluster is largely determined by the transferring charges of the metal atoms around the vacancy. According to our results, in both intrinsic metals and the metal with monovacancy the hydrogen atoms are always prone to be trapped at the interstitial site with large pre-existed charges and the growth of nH-Vac cluster greatly depends on the charges supplying by the surrounding metal atoms. By our calculations the deficit charges supplying by the nearby metal atoms always accompany a strain energy increment which forbid the nH-Vac swelling. This mechanism is identified in all these three fcc metals. We also found that the formation of hydrogen molecule at the center of the vacancy can only be identified in Aluminum no matter the trapping sites around the vacancy are fully occupied or not. But in Ni and Cu with the same fcc structure H-2 molecule are not popular. (C) 2020 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
资助项目	National Science Fund for Distinguished Young Scholars[51725103] ; National Natural Science Foundation of China[51671193]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
语种	英语
出版者	PERGAMON-ELSEVIER SCIENCE LTD
WOS记录号	WOS:000569374200001
资助机构	National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/140524]
专题	金属研究所_中国科学院金属研究所
通讯作者	Chen, Xing-Qiu; Liu, Kui
作者单位	1.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.IMR NMSA, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110014, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Xing, Weiwei,Chen, Xing-Qiu,Li, Xiaobing,et al. First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2020,45(46):25555-25566.
APA	Xing, Weiwei,Chen, Xing-Qiu,Li, Xiaobing,Ma, Yingche,Chen, Bo,&Liu, Kui.(2020).First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,45(46),25555-25566.
MLA	Xing, Weiwei,et al."First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 45.46(2020):25555-25566.