A. A. Kuzubov, N. S. Elyseeva, P.O. Krasnov, A. V. Kuklin, E. A. Kovaleva, A. S. Kholtobina, “Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg<nobr>$_2$</nobr>Ni”, Fizika Tverdogo Tela, 2014, Volume 56, Issue 10,Pages <nobr>1970

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Impurity centers

Theoretical investigation of the adsorption and diffusion of hydrogen on the surface and in the bulk of the intermetallic compound Mg$_2$Ni

A. A. Kuzubov^abc, N. S. Elyseeva^a, P.O. Krasnov^bc, A. V. Kuklin^a, E. A. Kovaleva^a, A. S. Kholtobina^a

^a Siberian Federal University, Krasnoyarsk
^b L. V. Kirensky Institute of Physics, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk
^c Siberian State Technological University, Krasnoyarsk

Abstract: The intermetallic compound Mg$_2$Ni 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 H$_2$ molecule on the surface, have been considered. The dependence of the sorption energy of atomic hydrogen on the structural characteristics of the intermetallic compound Mg$_2$Ni has been analyzed.

Received: 22.04.2014