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First-principles study of hydrogen trapping behavior in face centered cubic metals (M=Ni, Cu and Al) with monovacancy
Xing, Weiwei1,3; Chen, Xing-Qiu2; Li, Xiaobing1,3; Ma, Yingche1,3; Chen, Bo1,3; Liu, Kui1,3
Corresponding AuthorChen, Xing-Qiu(xingqiu.chen@imr.ac.cn) ; Liu, Kui(kliu@imr.ac.cn)
2020-09-21
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume45Issue:46Pages:25555-25566
AbstractUsing 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.
KeywordHydrogen-vacancy interaction fcc metals Hydrogen clusters Hydrogen molecule Charge transfer
Funding OrganizationNational Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China
DOI10.1016/j.ijhydene.2020.06.266
Indexed BySCI
Language英语
Funding ProjectNational Science Fund for Distinguished Young Scholars[51725103] ; National Natural Science Foundation of China[51671193]
WOS Research AreaChemistry ; Electrochemistry ; Energy & Fuels
WOS SubjectChemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS IDWOS:000569374200001
PublisherPERGAMON-ELSEVIER SCIENCE LTD
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/140525
Collection中国科学院金属研究所
Corresponding AuthorChen, Xing-Qiu; Liu, Kui
Affiliation1.IMR NMSA, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110014, Peoples R China
2.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China
3.Chinese Acad Sci, Inst Met Res, Shenyang 110016, Peoples R China
Recommended Citation
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.
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