Mechanistic Insights into Selective Oxidation of Light Alkanes by Transition Metal Compounds/Complexes

Abstract

Selective oxidation or oxidative functionalization of light alkanes by using transition metal compounds/complexes is an area of active research, whose progress is of great importance for both academic researches and industrial applications. In this work, we have reviewed some of our recent theoretical advances on selective oxidation of alkanes upon metal-oxo species as well as Pt(II) complexes. Attention has been paid to two key topics: (1) the mechanisms of the selective oxidation of methane and propane, and (2) the structure, stability, and reaction mechanisms of the Catalytica PtCl2(bpym) catalyst. Compared to the related experimental results, rich mechanistic information has been obtained. These findings would be of help to the rational design of more efficient heterogeneous and homogeneous catalysts for utilization of light alkanes.