First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys

doi:10.1016/j.ijhydene.2019.08.123

IMR OpenIR

	First principles investigations of hydrogen interaction with vacancy-oxygen complexes in vanadium alloys
	Zhang, Pengbo 1; Zou, Tingting 2; Feng, Shaobo 3; Zhao, Jijun 4
通讯作者	Zhang, Pengbo(zhangpb@dlmu.edu.cn)
	2019-10-08
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN	0360-3199
卷号	44 期号:48 页码:26637-26645
摘要	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.
关键词	Hydrogen Vacancy-oxygen Vanadium alloys First principles calculations
资助者	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
收录类别	SCI
语种	英语
资助项目	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研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000494890900045
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：14[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/137044
专题	中国科学院金属研究所
通讯作者	Zhang, Pengbo
作者单位	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
推荐引用方式 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.