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Carbon Capture and Usage by MXenes Morales-Salvador, Raul Gouveia, José D. Morales García, Ángel Viñes Solana, Francesc Gomes, José R.B. Illas i Riera, Francesc Adsorció Òxids Diòxid de carboni Adsorption Oxides Carbon dioxide Two-dimensional pristine M2X MXenes are proposed as highly active catalytic materials for carbon dioxide (CO2) greenhouse gas conversion into carbon monoxide (CO) on the basis of a multiscale modeling approach, coupling calculations carried out in the framework of density functional theory and newly developed kinetic phase diagrams. The extremely facile CO2 conversion into CO leaves the MXene surfaces partially covered by atomic oxygen, recovering its pristine nature by a posterior catalyst regeneration by hydrogen (H2) treatment at high temperatures, with MXenes effectively working as two-step catalysts for the reverse water-gas shift reaction. 2023-03-10T16:18:56Z 2023-03-10T16:18:56Z 2021-09-03 2023-03-10T16:18:56Z info:eu-repo/semantics/article info:eu-repo/semantics/publishedVersion Reproducció del document publicat a: https://doi.org/10.1021/acscatal.1c02663 ACS Catalysis, 2021, vol. 11, num. 17, p. 11248-11255 https://doi.org/10.1021/acscatal.1c02663 cc-by (c) Morales-Salvador, Raul et al., 2021 http://creativecommons.org/licenses/by/3.0/es/ info:eu-repo/semantics/openAccess American Chemical Society Articles publicats en revistes (Ciència dels Materials i Química Física)