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

doi:10.1016/j.ijhydene.2018.04.106

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements
	Yang, G ; Liu, WG ; Tan, J ; Wu, SW ; Qiu, J ; Cheng, HW ; Yin, HQ ; Qian, N ; Huang, Y ; Wu, XJ
刊名	INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
	2018
卷号	43 期号:22 页码:10410-10419
关键词	Hydrogen Storage Properties Minimum Energy Paths Elastic Band Method Zirconium-cobalt Tritium Storage Intermetallic Compound Thermal-stability High-temperature 1st Principles Site Occupancy
ISSN号	0360-3199
DOI	10.1016/j.ijhydene.2018.04.106
文献子类	期刊论文
英文摘要	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.
语种	英语
WOS记录号	WOS:000435055400021
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/29185]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017年
作者单位	1.Yang, G 2.Liu, WG 3.Tan, J 4.Wu, SW 5.Qiu, J 6.Cheng, HW 7.Yin, HQ 8.Qian, N 9.Huang, Y 10.Wu, XJ
推荐引用方式 GB/T 7714	Yang, G,Liu, WG,Tan, J,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, G.,Liu, WG.,Tan, J.,Wu, SW.,Qiu, J.,...&Li, Y.(2018).Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements.INTERNATIONAL JOURNAL OF HYDROGEN ENERGY,43(22),10410-10419.
MLA	Yang, G,et al."Theoretical study of ZrCoH3 and the anti-disproportionation ability of alloying elements".INTERNATIONAL JOURNAL OF HYDROGEN ENERGY 43.22(2018):10410-10419.