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[摘要]：The transport properties of hydrogen in metal additives are very important for understanding the enhanced kinetic processes of (de)hydrogenation in metal hydrides. Based on the first-principles calculations, we found that the H-2 dissociation rates on TiAl surfaces are very facile and the dissociated H diffusion in TiAl lattice is much faster than that in host material MgH2. We propose that the "catalytic" effect of additives Ti and Al is the H transport channel within the Mg and MgH2 host materials for the enhanced reaction kinetics. (C) 2010 American Institute of Physics. [doi:10.1063/1.3489672] |
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