Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7705987 | International Journal of Hydrogen Energy | 2018 | 10 Pages |
Abstract
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 ZrH 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.
Related Topics
Physical Sciences and Engineering
Chemistry
Electrochemistry
Authors
Guo Yang, Wenguan Liu, Jie Tan, Shengwei Wu, Jie Qiu, Hongwei Cheng, Huiqin Yin, Nan Qian, Yu Huang, Xijun Wu, Wei Liu, Yan Li,