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Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg2Ni |
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| Authors: | A A Kuzubov N S Eliseeva P O Krasnov A V Kuklin E A Kovaleva A S Kholtobina |
| Institution: | 1. Siberian Federal University, pr. Svobodnyi 79, Krasnoyarsk, 660041, Russia 2. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Akademgorodok 50-38, Krasnoyarsk, 660036, Russia 3. Siberian State Technological University, pr. Mira 82, Krasnoyarsk, 660049, Russia |
| Abstract: | The intermetallic compound Mg2Ni as a potential material for hydrogen storage has been investigated theoretically. The sorption and diffusion of a hydrogen atom in the bulk and on the surface of this material, as well as the step-by-step process of dissociative chemisorption of a H2 molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg2Ni has been analyzed. |
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