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

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 che...

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Veröffentlicht in:	The Journal of chemical physics 2019-07, Vol.151 (4), p.044708-044708
Hauptverfasser:	Zhang, Tianyu, Yang, Xiaofeng, Ge, Qingfeng
Format:	Artikel
Sprache:	eng
Schlagworte:	Activation Catalysis Catalysts Chemical bonds Density functional theory Hydrogen bonds Lattice vacancies Methane Molybdenum oxides Molybdenum trioxide Organic chemistry Oxygen atoms Reactivity Surface chemistry
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