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Article

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Published version

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2016-01

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cc-by (c) Kunkel, Christian et al., 2016
Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/118836

Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation

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https://doi.org/10.1039/C5EE03649F

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

Subject

Teoria del funcional de densitat, Diòxid de carboni, Metalls de transició

Subject (English)

Density functionals, Carbon dioxide, Transition metals

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Articles publicats en revistes (Ciència dels Materials i Química Física)

Citation

KUNKEL, Christian, VIÑES SOLANA, Francesc and ILLAS I RIERA, Francesc. Transition Metal Carbides as Novel Materials for CO2 Capture, Storage, and Activation. Energy & Environmental Science. 2016. Vol. 9, num. 1, pags. 141-144. ISSN 1754-5692. [consulted: 8 of June of 2026]. Available at: https://hdl.handle.net/2445/118836

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