In my PhD project, I explore CO2RR and its feasibility using different electrode materials with a focus on electrochemically formed single-atom-catalyst (SAC) motifs on MXenes in the hope of making a contribution to tackling the contemporary problems of climate change, sustainability and energy conversion/ transition using the techniques available within the scope of theoretical catalysis/ chemistry. As means of investigation, I largely employ density functional theory (DFT) calculations combined with a desctriptor-based analysis in a thermodynamical approach to approximate and deduce activity and kinetics of CO2RR. Free-energy diagrams along the reaction coordinate are constructed to gain atomic-scale insights into the formation of

CO2 reduction products as well as the competing hydrogen evolution (HER) under CO2RR conditions, with the goal of elucidating the factors controlling the selectivity of the MXene-SAC motifs.