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The functioning of 2D d2, d3, and d4 transition metal carbides as CO2conversion catalysts has been proved by well resolved density functional theory(DFT) and DFT+U theoretical calculations. Whilst MXenes from the d2 series (M =Ti, Zr, and Hf) have demonstrated active behaviors for the capture of CO2, theV3C2, Nb3C2, Cr3C2, and Mo3C2 materials exhibit the most promising results fortheir application in the selective CO2 conversion into CH4, with limitingreaction energies of 1.55, 1.75, 0.69, and 1.24 eV, respectively, at DFT+Ucomputational level plus explicit DFT-D3 dispersion corrections, and speciallyhighlighting the role of Cr3C2 due to its theoretically predicted low overpotential. Moreover, important features have been predicted during the firsthydrogenation step towards the formation of the OCHO and HOCO radical species,exhibiting spontaneous reaction energies in the OCHO obtaining for suchpromising carbides from the d3 and d4 groups. Our re-sults provide novelinsights in the computer-aided searching of high performance catalysts and theunderstanding of reaction mech-anisms for CO2. Finally, it is hypothesized thatthe capture of CO2 along the early step of the reaction is spontaneouslyproduced without pass from a physisorbed state, being the strength of suchcapture larger than the computed binding energies for the chemi-sorption ofH2O, offering encouraging perspectives for the experimental testing of ourmaterials in water environment

d2, d3, and d4 M3C2 Transition Metal Carbides (MXenes) as Catalysts for  CO2 Conversion into Hydrocarbon Fuels: A Mechanistic and Pre-dictive DFT  Study