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

被引：47

作者：

Luo, Qiquan ^{[1
]}

Wang, Tao ^{[1
]}

Walther, Guido ^{[1
]}

Beller, Matthias ^{[1
]}

Jiao, Haijun ^{[1
]}

机构：

[1] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany

来源：

JOURNAL OF POWER SOURCES | 2014年 / 246卷

关键词：

DFT; Formic acid; Molybdenum carbide; Hydrogen; CO2; Catalysis; GAS-SHIFT REACTION; NEUTRON POWDER DIFFRACTION; INITIO MOLECULAR-DYNAMICS; METAL HEMICARBIDES M2C1-X; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CO ADSORPTION; ZNO(10(1)OVER-BAR0) SURFACE; ROOM-TEMPERATURE; PD NANOPARTICLES;

D O I：

10.1016/j.jpowsour.2013.07.102

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Density functional theory computations have been employed to investigate the decomposition of formic acid (HCO2H) into CO2 and hydrogen on the beta-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 -> H + HCO2; HCO2 -> 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. (C) 2013 Elsevier B.V. All rights reserved.

引用

页码：548 / 555

页数：8

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