期刊
ENERGY & ENVIRONMENTAL SCIENCE
卷 9, 期 1, 页码 141-144出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ee03649f
关键词
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资金
- Spanish Ministerio grants [CTQ2012-30751]
- Generalitat de Catalunya [2014SGR97, XRQTC]
- Spanish Ministerio de Economia y Competitividad [RYC-2012-10129]
The capture and activation of the greenhouse gas carbon dioxide (CO2) is a prerequisite to its catalytic reforming or breakdown. Here we report, by means of density functional theory calculations including dispersive forces, that transition metal carbides (TMC; TM = Ti, Zr, Hf, Nb, Ta, Mo) are able to uptake and activate CO2 on their most-stable (001) surfaces with considerable adsorption strength. Estimations of adsorption and desorption rates predict a capture of CO2 at ambient temperature and even low partial pressures, suggesting TMCs as potential materials for CO2 abatement.
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