A DFT study on NO oxidation and methanol synthesis over BiO: single-site catalytic model of α-BiMoO.

Catalytic conversion of methane to methanol is one of the most promising processes for effective natural gas resource utilization. In this work, BiO-catalyzed oxidation of methane to methanol with NO as an oxidizing reactant has been investigated by DFT calculation. For the overall reaction mechanism of three NO molecules on BiO catalyst, two catalytic cycles were proposed.