Molybdenum carbide catalysed hydrogen production from formic acid - A density functional theory study

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• 作者：Qiquan Luo ; Tao Wang ; Guido Walther ; Matthias Beller ; Haijun Jiao
• 关键词：DFT ; Formic acid ; Molybdenum carbide ; Hydrogen ; CO2 ; Catalysis
• 刊名：Journal of Power Sources
• 出版年：2014
• 出版时间：15 January, 2014
• 年：2014
• 卷：246
• 期：Complete
• 页码：548-555
• 全文大小：1799 K

文摘

Density functional theory computations have been employed to investigate the decomposition of formic acid (HCO₂H) into CO₂ and hydrogen on the ¦Â-Mo₂C(101) surface. The adsorption configurations and energies of the surface intermediates (HCO₂H, CO₂, CO, H₂O, HCO₂, CO₂H, CHO, OH, O and H) have been systematically characterized. Among the different dissociation steps considered, our results showed the formate route (HCO₂H?¡ú?H?+?HCO₂; HCO₂?¡ú?H?+?CO₂) is the minimum energy path for hydrogen formation and CO₂ has very strong chemisorption. The adsorption and dissociation of formic acid on the Mo₂C(101) surface have been compared with those of Pt group metals.