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Ni-doping effect of Mg(0 0 0 1) surface to use it as a hydrogen storage material / A. V. Kuklin [et al.] // J. Alloys Compd. - 2014. - Vol. 609. - P. 93-99, DOI 10.1016/j.jallcom.2014.04.160. - Cited References: 38 . - ISSN 0925-8388. - ISSN 1873-4669

РУБ Chemistry, Physical + Materials Science, Multidisciplinary + Metallurgy & Metallurgical Engineering
Рубрики:
INITIO MOLECULAR-DYNAMICS
   AUGMENTED-WAVE METHOD
   MINIMUM ENERGY PATHS
   ELASTIC BAND METHOD
   METAL-HYDRIDES
   SADDLE-POINTS
   MAGNESIUM
   Mg
   TRANSITION
   Pd
Кл.слова (ненормированные):
Hydrogen absorbing materials -- Intermetallics -- Diffusion -- DFT -- Mg-based hydride
Аннотация: A detailed study of Ni-doped Mg(0 0 0 1) surface performed by PAW method and the gradient corrected density functional GGA-PBE within the framework of generalized Kohn–Sham density functional theory (DFT) is presented in this work. Structural and electronic properties of magnesium surface interaction with nickel for the purpose of such compounds use for creation of hydrogen storage matrixes were investigated here. Choice of the PBE functional was caused by the good accordance of its prediction of the cell parameters with experimental results. It was shown that Ni atoms prefer to substitute for Mg atoms. Using NEB method, the diffusion barrier was calculated, and the most probable reaction path was established. In particular, when the Ni atom dopes the magnesium surface, it can migrate to the bulk and substitute for Mg in subsurface layers. Also a possibility of nickel cluster formation on clean surface of magnesium was examined. The kinetic factors hinder the movement of the nickel atoms to each other and make problematic the formation of clusters. The studies presented here showed that the diffusion barriers of the nickel atom migration from the cluster on the surface to the bulk of magnesium are 1.179 eV and 1.211 eV for the forward and reverse reactions, respectively. Therefore an improvement of the hydrogenation properties of Ni-doped magnesium surface depends on deposition not of the individual atoms, but their clusters. Hydrogenation of Ni cluster doping the magnesium surface was investigated. Initially Kubas complexes arise on the Ni cluster with hydrogen–hydrogen bond lengths equal to 0.80–0.87 Å. Next the cluster needs to be saturated by hydrogen atoms to allow them later to migrate from cluster to magnesium.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Kirensky Inst Phys SB RAS, Krasnoyarsk 660036, Russia
Siberian State Technol Univ, Krasnoyarsk 660049, Russia

Доп.точки доступа:
Kuklin, A. V.; Куклин, Артем Валентинович; Kuzubov, A. A.; Кузубов, Александр Александрович; Krasnov, P. O.; Краснов, Павел Олегович; Lykhin, A. O.; Tikhonova, L. V.
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