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Methane dehydrogenation by niobium ions: a first-principles study of the gas-phase catalytic reactions
The issue of reactivity differences of the ions Nb+ and Nb2+ toward methane (CH4 + Nb+ → NbCH2 + + H2 and CH4 + Nb2+ → NbCH2 2+ + H2) is addressed using CCSD(T)//MP2 and CCSD(T)//B3LYP calculations. A thorough description of the reaction mechanisms and analyses of the geometrical structures,
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