| First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys | |
| Zhang, Pengbo1; Zou, Tingting2; Feng, Shaobo3; Zhao, Jijun4 | |
| Corresponding Author | Zhang, Pengbo(zhangpb@dlmu.edu.cn) |
| 2019-10-08 | |
| Source Publication | INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
 |
| ISSN | 0360-3199 |
| Volume | 44Issue:48Pages:26637-26645 |
| Abstract | We reported the hydrogen (H) interacting with the vacancy-oxygen (V-O) pairs complexes and its effect on H accumulation behavior in bcc vanadium in comparison with alone vacancies using first-principles calculations. The H interaction with interstitial O atom is weak repulsion and all interstitial sites near O atom are unstable for H. The alone mono-, di- and trivacancy defects can trap 6, 8-11 and 13 H atoms, while one V-O pair, two V-O pairs, and three V-O pairs complexes trap approximately same about 4-6 H atoms, respectively. The formation of O-vacancy pairs weakens the binding energy of the VmHn clusters, the number of trapped H atoms is drastically reduced to form nearly sized H clusters. We presented the stable configurations of various VmHn and VmOmHn complexes (with m = 1-3 and n = 1-15), the most stable configurations are the V1H2/V2H2/V3H2 clusters in alone vacancies, while there are the V1O1H/V2O2H/V3O3H clusters in the V-O complexes. In presence of alloying Ti near (V-O) pair, one Ti(V-O) pair complex still trap four H atoms, but the H binding strength has some changes. These results demonstrated that the existence of the multi-V-O complexes significantly reduce the growth and swelling of the H clusters. (C) 2019 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved. |
| Keyword | Hydrogen Vacancy-oxygen Vanadium alloys First principles calculations |
| Funding Organization | Liaoning Province Natural Science Fund Project of China ; Fundamental Research Funds for the Central Universities of China ; National Magnetic Confinement Fusion Energy Research Project of China |
| DOI | 10.1016/j.ijhydene.2019.08.123 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | Liaoning Province Natural Science Fund Project of China[20180510053] ; Fundamental Research Funds for the Central Universities of China[3132019185] ; National Magnetic Confinement Fusion Energy Research Project of China[2015GB118001] |
| WOS Research Area | Chemistry ; Electrochemistry ; Energy & Fuels |
| WOS Subject | Chemistry, Physical ; Electrochemistry ; Energy & Fuels |
| WOS ID | WOS:000494890900045 |
| Publisher | PERGAMON-ELSEVIER SCIENCE LTD |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/137044 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Zhang, Pengbo |
| Affiliation | 1.Dalian Maritime Univ, Sch Phys, Dalian 116026, Peoples R China 2.Dalian Maritime Univ, Informat Sci & Technol Coll, Dalian 116026, Peoples R China 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Liaoning, Peoples R China 4.Dalian Univ Technol, Key Lab Mat Modificat Laser Ion & Electron Beams, Minist Educ, Dalian 116024, Peoples R China |
| Recommended Citation GB/T 7714 | Zhang, Pengbo,Zou, Tingting,Feng, Shaobo,et al. First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2019,44(48):26637-26645. |
| APA | Zhang, Pengbo,Zou, Tingting,Feng, Shaobo,&Zhao, Jijun.(2019).First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,44(48),26637-26645. |
| MLA | Zhang, Pengbo,et al."First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 44.48(2019):26637-26645. |
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