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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; Liu, W; Li, Y
2018
Source PublicationINTERNATIONAL JOURNAL OF HYDROGEN ENERGY
ISSN0360-3199
Volume43Issue:22Pages:10410-10419
Subtype期刊论文
AbstractFirst-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.
KeywordHydrogen Storage Properties Minimum Energy Paths Elastic Band Method Zirconium-cobalt Tritium Storage Intermetallic Compound Thermal-stability High-temperature 1st Principles Site Occupancy
DOI10.1016/j.ijhydene.2018.04.106
Indexed BySCI
Language英语
WOS IDWOS:000435055400021
Citation statistics
Cited Times:2[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/29185
Collection中科院上海应用物理研究所2011-2018年
Affiliation1.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
11.Liu, W
12.Li, Y
Recommended Citation
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.
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