TiO2, VO2, and CrO2: Electronic Structure and Role in C-H Bond Activation of Methane

Abstract

Density functional theory and high-level ab initio electronic structure calculations are performed to study the titled transition metal dioxides and their ability to activate the C-H bond of methane. The electronic structure of the metal dioxides is elucidated to better inform later reactivity trends. The energy landscapes for the activation are constructed for different reaction pathways for all three metals. The effects of ammonia and chlorine ligands are considered both on individual metal dioxides and the reaction pathways.