期刊论文详细信息
Bulletin of the Korean chemical society | |
Comparison of Bonding Characteristics of Hydrogen in Ti2Pd and Pd2Ti Alloys | |
Dae-Bok Kang1  | |
关键词: Hydrogen storage materials; Electronic structure; Extended Hückel calculations; | |
DOI : | |
学科分类:化学(综合) | |
来源: Korean Chemical Society | |
【 摘 要 】
The electronic structure and bonding in Ti2Pd and Pd2Ti alloys with and without hydrogen as an interstitial atom were studied by performing extended Hückel tight-binding band calculations. The hydrogen absorption near an octahedral site is found to be a favorable process in Ti2Pd rather than in Pd2Ti. In metal hydrides, the metal-hydrogen bonding contribution is crucial to the stability of the system. The stronger interaction of hydrogen with Ti atoms in Ti2PdH2 than with Pd atoms in Pd2TiH2 is analyzed by perturbation theory.
【 授权许可】
Unknown
【 预 览 】
Files | Size | Format | View |
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RO201912010243007ZK.pdf | 279KB | download |