Molybdenum carbide catalysed hydrogen production from formic acid – A density functional theory study
作者： Qiquan Luo , Tao Wang , Guido Walther , Matthias Beller , Haijun Jiao
DOI: 10.1016/J.JPOWSOUR.2013.07.102
关键词: Catalysis 、 Dissociation (chemistry) 、 Inorganic chemistry 、 Adsorption 、 Formic acid 、 Chemisorption 、 Hydrogen production 、 Formate 、 Hydrogen 、 Chemistry
摘要: Abstract Density functional theory computations have been employed to investigate the decomposition of formic acid (HCO2H) into CO2 and hydrogen on β-Mo2C(101) surface. The adsorption configurations energies surface intermediates (HCO2H, CO2, CO, H2O, HCO2, CO2H, CHO, OH, O H) systematically characterized. Among different dissociation steps considered, our results showed formate route (HCO2H → H + HCO2; HCO2 → H + CO2) is minimum energy path for formation has very strong chemisorption. Mo2C(101) compared with those Pt group metals.
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