Carbon Capture and Usage by MXenes
Raul Morales-Salvador, José D. Gouveia, Ángel Morales‐García, Francesc Viñes, José R. B. Gomes, Francesc Illas
Abstract
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.