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篇目详细内容 |
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【篇名】 |
Substitution effects on the hydrogen storage behavior of AB2 alloys by first principles |
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【刊名】 |
Frontiers of Physics |
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【刊名缩写】 |
Front. Phys |
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【ISSN】 |
2095-0462 |
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【EISSN】 |
2095-0470 |
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【DOI】 |
10.1007/s11467-011-0172-5 |
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【出版社】 |
Higher Education Press and Springer-Verlag Berlin
Heidelberg |
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【出版年】 |
2011 |
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【卷期】 |
6
卷2期 |
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【页码】 |
214-219
页,共
6
页 |
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【作者】 |
Fen LI;
Ji-jun ZHAO;
Li-xian SUN;
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【关键词】 |
alloy; hydrogen storage; doping; first-principles |
【摘要】 |
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The hydrogen storage behavior of the TiCr2 and ZrCr2 alloys substituted with the third components (Zr, V, Fe, Ni) have been studied using first-principles calculations. The change of the hydrogen absorption energies caused by metal doping is arising from the charge transfer among the doped alloys interior. Zr and V atoms devoted abundant electrons, leading to a great enhancement of the H absorption energy, while Fe and Ni atoms always accepted electrons, yielding a remarkable decrease of the H absorption energy. The hydrogen diffusion energy barrier is closely correlated with the geometry effect rather than the electronic structure. |
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