“…Note in passing by that for CO 2 activation, we refer here to a strong interaction between the CO 2 molecule and the MXene surfaces, leading to significant changes in the adsorbed CO 2 geometry, including a bent geometry with elongated C−O bonds and a molecular negative charge, resulting from a charge transfer from the MXene surface to CO 2 . This CO 2 activation must not be misled with another widely used meaning, implying the CO 2 conversion into other chemicals, e.g., CO, formic acid, methanol, and so on, although both definitions are connected, since the bent CO 2 geometry is quite often the key, decisive state in CO 2 conversion, as found in organometallics, 33 TM carbides, 34 MXenes, 35 metals, 36 alloys, 37 and oxide-based catalysts. 38,39 Thus, the fundamental goal of the present study is to develop and understand ML models for activated CO 2 adsorption on MXenes, which can be quantitatively implemented and leveraged for the predictive analysis in drawing useful information into the process of CO 2 posterior conversion.…”