| 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 Author | Chen, Xing-Qiu(xingqiu.chen@imr.ac.cn) ; Liu, Kui(kliu@imr.ac.cn) |
| 2020-09-21 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 45Issue:46Pages:25555-25566 |
| Abstract | 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. |
| Keyword | Hydrogen-vacancy interaction fcc metals Hydrogen clusters Hydrogen molecule Charge transfer |
| Funding Organization | National Science Fund for Distinguished Young Scholars ; National Natural Science Foundation of China |
| DOI | 10.1016/j.ijhydene.2020.06.266 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Science Fund for Distinguished Young Scholars[51725103] ; National Natural Science Foundation of China[51671193] |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:000569374200001 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/140525 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Chen, Xing-Qiu; Liu, Kui |
| Affiliation | 1.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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