Surface chemistry and reactivity of α-MoO3 toward methane: A SCAN-functional based DFT study

The Journal of Chemical Physics
Tianyu ZhangQingfeng Ge

Abstract

Molybdenum trioxide (α-MoO3) is a key component in the redox solid catalysts for methane activation. The wide range of interactions including van der Waals interaction and chemical bonding in α-MoO3 as well as between methane and the catalyst surface makes the accurate description of the methane chemistry a challenge. Herein, we performed a strongly constrained and appropriately normed (SCAN)-functional based density functional theory study of the surface chemistry and reactivity of α-MoO3 toward C-H bond activation of methane. With this meta-generalized-gradient approximation functional, we can predict the bulk structure of α-MoO3 more accurately while reproducing the thermal chemistry of MoO3. The results indicate that surface reduction of α-MoO3 (010) occurs preferably through releasing the terminal oxygen atoms, generating oxygen vacancies while exposing reduced Mo centers. These oxygen vacancies tend to be separated from each other at a higher density due to repulsive interactions. Furthermore, the reduced α-MoO3 (010) promotes methane activation kinetically by reducing the activation barrier for the break of the first C-H bond and thermodynamically by stabilizing the product state as compared with those on the stoichiomet...Continue Reading

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Citations

Jan 17, 2020·The Journal of Chemical Physics·Yitao SiOleg Prezhdo
Jan 21, 2021·Physical Chemistry Chemical Physics : PCCP·Yanhua Lei, Min Yan
Jun 4, 2021·The Journal of Physical Chemistry. a·Aslihan Sumer

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