ABSTRACT:The hydrogen desorption reaction of magnesium hydride (MgH 2 ), MgH 2 3 MgϩH 2 , is accelerated by mixing catalytic metal oxides (e.g., Nb 2 O 5 ). This catalytic effect of metal oxides, MxOy, is theoretically estimated in a quantitative way using atomization energy concept. The atomization energies, ⌬E M for metal ion and ⌬E O for oxide ion in various metal oxides are evaluated using the energy density analysis of the total energy. It is shown that the hydrogen desorption rate increases monotonously with increasing y ϫ ⌬E O values of metal oxides. This indicates that the oxide ion in MxOy interacts mainly with hydrogen atoms in MgH 2 . The y ϫ ⌬E O value is a measure of the magnitude of the OOH interaction operating between MxOy and MgH 2 , and hence, it is indeed a good parameter to show the catalytic activities of metal oxides. This approach is useful for the analysis of other catalyst and catalytic reactions.