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Hydrogen migration in palladium: First-principles calculations |
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| Authors: | Yu. M. Koroteev O. V. Gimranova I. P. Chernov |
| Affiliation: | 1. National Research Tomsk Polytechnic University, pr. Lenina 30, Tomsk, 634050, Russia 2. Institute of Strength Physics and Materials Science, Siberian Branch, Russian Academy of Sciences, Akademicheskii pr. 2/1, Tomsk, 634021, Russia |
| Abstract: | The supercell Pd16H has been investigated in order to describe the hydrogen migration in the palladium lattice, where the hydrogen atom moves between symmetric interstitial sites. Ab initio calculations of the barriers for hydrogen diffusion in relaxed and unrelaxed metal lattices have been performed in the local density approximation, and the charge transfer during motion of hydrogen has been calculated. The conclusion has been drawn that the hydrogen migration in palladium occurs predominantly along the octapore-tetrapore-octapore trajectory. |
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