Identification of the Intrinsic Active Site in Phase-Pure M1 Catalysts for Oxidation Dehydrogenation of Ethane by Density Functional Theory Calculations

Heterogeneous catalysts for alkane conversion reactions are required to possess both high activity for C–H bond cleavage and selectivity to target products. This work employed an atomic substitution strategy to investigate the active site of the phase-pure M1 MoVNbTeOx catalyst for the oxidation dehydrogenation of ethane (ODHE) reaction. Density of states and crystal orbital Hamilton population (COHP) based on density functional theory calculations indicated that the transition metal–O (M–O) bonds were weakened after H adsorption. Both integrated COHP and Bader charge were useful descriptors to correlate the electronic structure with catalytic performance. The results showed that the content of V in phase-pure M1 catalysts had a linear relationship with ethane conversion. Synergetic interactions between Te–O and V–O sites were accordingly considered as the intrinsic active sites for the ODHE reaction.