Carbon Capture and Usage by MXenes

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 (H-2) treatment at high temperatures, with MXenes effectively working as two-step catalysts for the reverse water-gas shift reaction.

Automated summary

Two-dimensional pristine M2X MXenes are proposed as highly active catalytic materials for carbon dioxide (CO2) greenhouse gas conversion into carbon monoxide (CO) using a multiscale modeling approach. MXene surfaces are partially covered by atomic oxygen during the CO2 conversion, which can be recovered by hydrogen treatment at high temperatures, functioning effectively as two-step catalysts for the reverse water-gas shift reaction.