Biogas Upgrading by Transition Metal Carbides
Source abstract
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.
Source: openalex_inverted_index · Quality: baseline
Research context
OpenAlex topics: Advanced materials and composites · Catalytic Processes in Materials Science · Catalysts for Methane Reforming
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
Affiliations
Departament de Ciència de Materials i Química Fisica & Institut de Química Teòrica i Computacional (IQTCUB), Universitat de Barcelona, Martí i Franqués 1, 08028 Barcelona, Spain
Funding
Ministerio de Econom?a y Competitividad · Horizon 2020 Framework Programme · Generalitat de Catalunya · Instituci? Catalana de Recerca i Estudis Avan?ats
References (32)
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