Industrial & Engineering Chemistry Research, Vol.60, No.6, 2400-2409, 2021
Hetero-Metallic Active Sites in Omega (MAZ) Zeolite-Catalyzed Methane Partial Oxidation: A DFT Study
Cu-exchanged MAZ zeolite-catalyzed methane partial oxidation has been proved to have a relatively higher methanol yield in previous experiments, which needs to be further improved. Here, the doping of the transition metals Pd, Pt, Fe, Co, Ni, Au, and Ag in dinuclear active sites is investigated by density functional theory study. The whole process of [Cu-O-M](2+)-MAZ-catalyzed methane partial oxidation is calculated. The geometric and electronic structural properties of hetero-metallic [Cu-O-M](2+) and several activity descriptors for reactivity, such as LCu-O-M angle, mu-O spin density, and proton affinity, are discussed. The calculation results prove an efficient manner for promoting the catalytic performance of Cu-exchanged MAZ zeolite in methane direct conversion to methanol.