Promoted effect of cobalt on surface (0 1 0) of MoS2 for CO methanation from a DFT study

Kan Zhang,Weihan Wang,Baowei Wang,Xinbin Ma,Zhenhua Li

Applied Surface Science（2019）

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摘要

Mo edge of the tensely concerned MoS2 (0 1 0) surface was found to be inactive in CO methanation through a previous study, on which the promoted effect of cobalt was thus investigated by replacing the surface Mo atoms with Co atoms in different ratios and positions. This study discusses the adsorption and reaction mechanism in detail to give a performance comparison corresponding to all considered surfaces and verify the Co promoted effect by deriving an optimal result.

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关键词

Density functional theory,First principles methods,Co additive,Mo-based catalyst,CoMoS phase,Sulfur-resistant methanation

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