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Issue 1, 2016
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Transition metal carbides as novel materials for CO2 capture, storage, and activation

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Abstract

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.

Graphical abstract: Transition metal carbides as novel materials for CO2 capture, storage, and activation

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Publication details

The article was received on 03 Dec 2015, accepted on 11 Dec 2015 and first published on 11 Dec 2015


Article type: Communication
DOI: 10.1039/C5EE03649F
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Energy Environ. Sci., 2016,9, 141-144
  • Open access: Creative Commons BY license
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    Transition metal carbides as novel materials for CO2 capture, storage, and activation

    C. Kunkel, F. Viñes and F. Illas, Energy Environ. Sci., 2016, 9, 141
    DOI: 10.1039/C5EE03649F

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