Investigating the innate selectivity issues of methane to methanol: consideration of an aqueous environment.

ABSTRACT: The higher reactivity of the methanol product over the methane reactant for the direct oxidation of methane to methanol is explored. C-H activation, C-O coupling, and C-OH coupling are investigated as key steps in the selective oxidation of methane using DFT. These elementary steps are initially considered in the gas phase for a variety of fcc (111) pristine metal surfaces. Methanol is found to be consistently more reactive for both C-H activation and subsequent oxidation steps. With an aqueous environment being understood experimentally to have a profound effect on the selectivity of this process, these steps are also considered in the aqueous phase by ab initio molecular dynamics calculations. The water solvent is modelled explicity, with each water molecule given the same level o

SUBMITTER: Bunting RJ 

PROVIDER: S-EPMC8179483 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature