2026-04-13T00:49:17Zhttps://recercat.cat/oai/request

oai:recercat.cat:2445/1952682025-12-04T21:01:49Zcom_2072_1057col_2072_478796col_2072_478917

00925njm 22002777a 4500 dc Jurado, Anabel author Ibarra, Kevin author Morales García, Ángel author Viñes Solana, Francesc author Illas i Riera, Francesc author 2023-03-14T18:30:22Z 2023-03-14T18:30:22Z 2021-12-01 2023-03-14T18:30:22Z The interaction of CO2 with nitride MXenes of different thickness is investigated using periodic density functional theorybased calculations and kinetic simulations carried out in the framework of transition state theory, the ultimate goal being predicting their possible use in Carbon Capture and Storage (CCS). We consider the basal (0001) surface plane of nitride MXenes with Mn+1Nn (n=1-3; M=Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, and W) stoichiometry and also compare to equivalent results for extended (001) and (111) surfaces of the bulk rock-salt transition metal nitride compounds. The present results show that the composition of MXenes has a marked influence on the CO2-philicity of these substrates, whereas the thickness effect is, in general, small, but not negligible. The largest exothermic activation is predicted for Ti-, Hf-, and Zr-derived MXenes, making them feasible substrates for CO2 trapping. From an applied point of view, Cr-, Mo-, and W-derived MXenes are especially well suited for CCS as the interaction with CO2 is strong enough but molecular dissociation is not favored. Newly developed kinetic phase diagrams are introduced supporting that Cr-, Mo-, and W-derived MXenes are appropriate CCS substrates as they are predicted to exhibit easy capture at mild conditions and easy release by heating below 500 K. Nitrurs Adsorció Diòxid de carboni Nitrides Adsorption Carbon dioxide Adsorption and Activation of CO2 on Nitride MXenes: Composition, Temperature, and Pressure effects