Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements

doi:10.1016/j.ijhydene.2018.04.106

	Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements
	Yang, Guo1,2,3 ; Liu, Wenguan 1; Tan, Jie 4; Wu, Shengwei 1; Qiu, Jie 1; Cheng, Hongwei 5; Yin, Huiqin 1; Qian, Nan 1; Huang, Yu 1,2; Wu, Xijun 6; Liu, Wei 1,2; Li, Yan1,2,3
	2018-05-31
发表期刊	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY (IF:8.1[JCR-2023],7.3[5-Year])
ISSN	0360-3199
卷号	43 期号:22 页码:10410-10419
发表状态	已发表
DOI	10.1016/j.ijhydene.2018.04.106
摘要	First-principles calculations were performed to investigate the bonding characteristics of the undoped and doped ZrCoH3 and predict the anti-disproportionation abilities of alloying elements (i.e. Y, V, Nb, Ta, Zr, Cr, Mn, Ru, Rh, Pd and Zn). The binding between H and Zr (or its substitute elements) shows strong ionic and weak covalent feature, and that between H and Co (or its substitute elements) displays the opposite characteristic. The H diffusion process, the size of the 8e site and the corresponding Zr-H distance were calculated, and the substitute elements of Zr (i.e. Nb, Ta and especially V) are predicted to be helpful to improve the ZrCo alloy against the hydrogen-induced disproportionation, and the substitute elements of Co may be not suitable. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
关键词	Tritium storage First-principles calculation ZrCoH3 ZrCo Alloying element Hydrogen-induced disproportionation
收录类别	SCI ; SCIE ; EI
语种	英语
资助项目	Natural Science Foundation of Shanghai[16ZR1443500]
WOS研究方向	Chemistry ; Electrochemistry ; Energy & Fuels
WOS类目	Chemistry, Physical ; Electrochemistry ; Energy & Fuels
WOS记录号	WOS:000435055400021
出版者	PERGAMON-ELSEVIER SCIENCE LTD
EI入藏号	20182005191873
EI主题词	Alloying ; Alloying elements ; Binary alloys ; Calculations ; Cobalt ; Cobalt alloys ; Hydrogen storage ; Zirconium
WOS关键词	HYDROGEN STORAGE PROPERTIES ; ELASTIC BAND METHOD ; ZIRCONIUM-COBALT ; THERMAL-STABILITY ; 1ST PRINCIPLES ; SITE OCCUPANCY ; NI ; CO ; SUBSTITUTION ; MECHANISM
原始文献类型	Article
引用统计	正在获取...
文献类型	期刊论文
条目标识符	https://kms.shanghaitech.edu.cn/handle/2MSLDSTB/20889
专题	物质科学与技术学院物质科学与技术学院_特聘教授组_李燕组物质科学与技术学院_硕士生
通讯作者	Liu, Wenguan; Liu, Wei; Li, Yan
作者单位	1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.ShanghaiTech Univ, Shanghai 201210, Peoples R China 4.Sun Yat Sen Univ, Sinofrench Inst Nucl Engn & Technol, Zhuhai 519082, Guangdong, Peoples R China 5.Bengbu Univ, Bengbu 233030, Peoples R China 6.Univ South China, Hengyang 421001, Peoples R China
第一作者单位	上海科技大学
通讯作者单位	上海科技大学
推荐引用方式 GB/T 7714	Yang, Guo,Liu, Wenguan,Tan, Jie,et al. Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements[J]. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,2018,43(22):10410-10419.
APA	Yang, Guo.,Liu, Wenguan.,Tan, Jie.,Wu, Shengwei.,Qiu, Jie.,...&Li, Yan.(2018).Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,43(22),10410-10419.
MLA	Yang, Guo,et al."Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 43.22(2018):10410-10419.