Mechanistic insights into the C–H activation of methane mediated by the unsupported and silica-supported VO₂OH and CrOOH: a DFT study

Abstract

The support effect of silica was studied with DFT for the C–H bond activation of methane on a V(v) or a Cr(iii) site. Both of the PCET and HAT mechanisms were computationally characterized.

Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: any prospects or time to retire?

“…Metal carbon bonds appear to increase the electron affinity of the metal center to values comparable to bare Pt, but there is plenty of unexplored chemical space for further improvement. For industrial applications, promising complexes can be tethered to (chemically inactive) metal surfaces or silica, 118 as happens in other areas of chemistry, [119][120][121][122][123] such as light harvesting, electrocatalysis, or DNA studies, combining the advantages of homogeneous and heterogeneous modes. Probably long distances between each unit will be necessary to avoid oxidation of the ligands from neighboring units.…”