Computational Study of Methane Activation on γ-Al₂O₃.

ABSTRACT: The C-H activation of methane remains a longstanding challenge in the chemical industry. Metal oxides are attractive catalysts for the C-H activation of methane due to their surface Lewis acid-base properties. In this work, we applied density functional theory calculations to investigate the C-H activation mechanism of methane on various sites of low-index facets of γ-Al₂O₃. The feasibility of C-H activation on different metal-oxygen (acid-base) site pairs was assessed through two potential mechanisms, namely, the radical and polar. The effect of surface hydroxylation on C-H activation was also investigated to examine the activity of γ-Al₂O₃ under realistic catalytic surface conditions (hydration). On the basis of our calculations, it was demonst

SUBMITTER: Cholewinski MC 

PROVIDER: S-EPMC6644128 | biostudies-literature | 2018 Dec

REPOSITORIES: biostudies-literature