A unified understanding of the chemical bond in hydrogen storage materials by electron density distributions and its application to quantum materials design

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Atomization energy analysis is proposed for treating the chemical bond in an energy scale for hydrogen storage materials such as metal hydrides, complex hydrides and hydrocarbons as well. It is applicable not only to hydrides, but also to any other compounds. As the character of every constituent atom in the compound can be understood from the atomization energy, this analysis is useful for quantum materials design. For example, catalytic activities of metal oxides and chlorides for the hydrogen desorption reactions of MgH_2 and NaAlH_4 are evaluated quantitatively with the aid of the atomization energy. Also, the Al-H chemical bond in NaAlH_4 is examined by the in-situ measurement of Raman scattering as well as the theoretical calculation. For perovskite-type hydrides, MMgH_3 (M=Na, K, Rb), hydrogen absorption and desorption reactions are clarified experimentally.