Being negative can be positive: metal oxide anions promise more selective methane to methanol conversion

Abstract

Computational studies are performed to show that metal oxide anionic complexes promote the CH₄ + N₂O → CH₃OH + N₂ reaction with low activation barriers for the C–H activation and the formation of the CH₃–OH bond. The energy for the release of the produced methanol is minimal, reducing the residence time of methanol around the catalytic center and preventing its overoxidation.