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Title: Biogas upgrading by transition metal carbides
Author: Kunkel, Christian
Viñes Solana, Francesc
Illas i Riera, Francesc
Keywords: Carburs
Teoria del funcional de densitat
Metalls de transició
Density functionals
Transition metals
Issue Date: 22-Dec-2017
Publisher: American Chemical Society
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.
Note: Versió postprint del document publicat a:
It is part of: ACS Applied Energy Materials, 2017, vol. 1, num. 1, p. 43-47
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ISSN: 2574-0962
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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