Abstract
Chemical structures bearing a molybdenum atom have been suggested for the catalytic reduction of N2 at ambient conditions. Previous computational studies on gas-phase MoN and MoN2 species have focused only on neutral structures. Here, an ab initio electronic structure study on the redox states of small clusters composed of nitrogen and molybdenum is presented. The complete-active space self-consistent field method and its extension via second-order perturbative complement have been applied on [MoN]n and [MoN2]n species (n = 0, 1±, 2±). Three different coordination modes (end-on, side-on, and linear NMoN) have been considered for the triatomic [MoN2]n. Our results demonstrate that the reduced states of such systems lead to a greater degree of N2 activation, which can be the starting point of different reaction channels.
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