Theoretical and experimental study of ethanol adsorption and dissociation on β-Mo2C surfaces
Molecular Catalysis（2017）
Abstract
•β-Mo2C catalyst is prepared from char and Mo salts.•The β-Mo2C catalyst is active for H2 production at 500–600K.•Calculated ethanol adsorption energy on (001) surface of β-Mo2C is −0.92eV.•β-Mo2C surface transfers negative charge to ethanol.•An activation energy of 0.57eV for ethanol dissociation was calculated with CI-NEB.
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Key words
Molybdenum carbide,Self-consistent DFT,Ethanol dissociation,Nudged elastic band method
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