A combined computational and experimental study of methane activation during oxidative coupling of methane (OCM) by surface metal oxide catalysts.

ABSTRACT: The experimentally validated computational models developed herein, for the first time, show that Mn-promotion does not enhance the activity of the surface Na₂WO₄ catalytic active sites for CH₄ heterolytic dissociation during OCM. Contrary to previous understanding, it is demonstrated that Mn-promotion poisons the surface WO₄ catalytic active sites resulting in surface WO₅ sites with retarded kinetics for C-H scission. On the other hand, dimeric Mn₂O₅ surface sites, identified and studied via ab initio molecular dynamics and thermodynamics, were found to be more efficient in activating CH₄ than the poisoned surface WO₅ sites or the original WO₄ sites. However, the surface re

SUBMITTER: Kiani D 

PROVIDER: S-EPMC8565385 | biostudies-literature | 2021 Nov

REPOSITORIES: biostudies-literature