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Accepted version

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2017-12-22

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Please use this identifier to cite or link to this item: https://hdl.handle.net/2445/166171

Biogas upgrading by transition metal carbides

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https://doi.org/10.1021/acsaem.7b00086

Abstract

The separation of carbon dioxide (CO2) from methane (CH4) is critical in biogas upgrading, requiring materials with high selectivity toward one of the two gas components. Hereby we show, by means of density functional theory based calculations including dispersive forces description, the distinct interaction of CO2 and CH4 with the most stable (001) surfaces of seven transition metal carbides (TMC; TM = Ti, Zr, Hf, V, Nb, Ta, and Mo). Transition state theory derived ad-/desorption rates suggest a very high CO2 uptake and selectivity over CH4 even at ambient temperature and low partial gas pressures.

Subject

Carburs, Biogàs, Teoria del funcional de densitat, Metalls de transició

Subject (English)

Carbides, Biogas, Density functionals, 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. Biogas upgrading by transition metal carbides. ACS Applied Energy Materials. 2017. Vol. 1, num. 1, pags. 43-47. ISSN 2574-0962. [consulted: 8 of August of 2026]. Available at: https://hdl.handle.net/2445/166171

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