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The hydrogen desorption reaction of MgH2, MgH2 → Mg + H2, is accelerated by the addition of metal oxide catalysts (e.g., Nb2O5). From our theoretical calculation of electronic structure, it was predicted that the catalytic activities of metal oxides are related closely to the OH interaction operating at the interface between oxide catalyst and MgH2. In this study, the OH vibration on the Nb2O5‐catalyzed...
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