2026-04-13T13:35:30Zhttps://recercat.cat/oai/request
oai:recercat.cat:2445/1651532025-12-04T20:56:58Zcom_2072_1057col_2072_478796col_2072_478917
RECERCAT author Morales-Salvador, Raul author Morales García, Ángel author Viñes Solana, Francesc author Illas i Riera, Francesc 2020-06-11T10:27:53Z2020-06-11T10:27:53Z2018-05-252020-06-11T10:27:53Z The performance of novel two-dimensional nitrides in carbon capture and storage (CCS) is analyzed for a broad range of pressures and temperatures. Employing an integrated theoretical framework where CO2 adsorption/desorption rates on the M2N (M = Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) surfaces are derived from transition state theory and density functional theory based calculations, the present theoretical simulations consistently predict that, depending on the particular composition, CO2 can be strongly adsorbed and even activated at temperatures above 1000 K. For practical purposes, Ti2N, Zr2N, Hf2N, V2N, Nb2N, and Ta2N are predicted as the best suited materials for CO2 activation. Moreover, the estimated CO2 uptake of 2.32-7.96 mol CO2 kg-1 reinforces the potential of these materials for CO2 abatement. (c) Morales-Salvador, Raul et al., 2018 info:eu-repo/semantics/openAccess Carburs Nitrits Adsorció Carbides Nitrites Adsorption Two-dimensional nitrides as highly efficient potential candidates for CO2 capture and activation info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion