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