A magnesium-based hydrogen storage material atomic scale regulation method based on hydrogen-induced phase transition and a verification system

Abstract

The application discloses a kind of magnesium-based hydrogen storage material atomic scale regulation and verification system based on hydrogen-induced phase change, belong to hydrogen energy hydrogen storage material technical field.The regulation and verification system provided by the application comprises the following steps: constructing the surface model of MgH2 crystal and the single-atom model of transition metal TM, and the surface model takes (001) crystal face as the adsorption interface;Through first principle calculation, the adsorption energy of TM atom at different adsorption sites of the adsorption interface is obtained, the most stable adsorption site and its corresponding adsorption energy are determined, and the diffusion energy barrier of the subsurface diffusion from the most stable adsorption site to the surface model is obtained;Compare the diffusion energy barrier with the diffusion energy barrier of the reference transition metal.The application effectively overcomes the limitations in the prior art that lack of atomic scale parameters and can only rely on empirical trial-and-error to screen transition metals, provides a clear microcriterion for the rational design of magnesium-based hydrogen storage materials, and significantly reduces the blindness and experimental cost of material research and development.

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