Quantum Chemical Modeling of the Full Catalytic Cycle\nfor Selective Oxidation of Propane to Propene on the M1 Phase of Mo–Te–Nb–O\nMixed-Metal Oxide Catalysts

In this work, we\nhave performed a quantum chemical study for the\nselective oxidation of propane to propene on the M1 phase of a mixed-metal\noxide catalyst, consisting of Mo–Nb–Te–O. The\nM1 phase of the catalyst has a complex surface structure that involves\ndifferent arrangements of metal oxide sites with variable oxidation\nstates. This complexity makes it inherently difficult to understand\nits activity and selectivity in catalytic reactions. In this work,\nwe used multilayer cluster models of the main catalytic active site\nof M1. We explored surface dynamics and surface oxidation by O<sub>2,</sub> oxygen vacancy formation on metal sites and the chemo- and\nregioselectivity of propane activation on the surface. Our investigation\nshows that linear scaling relationships to estimate free energy activation\nbarriers using a simple descriptor such as the hydrogen binding energy\nhold true for M1. We have established a mechanistic model of the full\ncatalytic cycle for a radical-like pathway for propane oxidation to\npropene on M1.