Controllable product selectivity and reaction paths in CO2 electroreduction: A study of density functional theories of small CuxM clusters

The efficient and selective electroreduction of CO2 in chemical fuels can be environment -energy friendly; however, it highly relies on catalysts with controllable selectivity and reaction paths. At present, copper -based catalysts are a good option for CO2 reduction, and the formation of C1 + products is presented in this paper. First, we systematically studied the three-dimensional structures of the Cu4-12M clusters (a total of nine types). The M atoms were sequentially replaced by first -row transition metals (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn), which enhanced the stability of the clusters and their CO2 adsorption energy. Second, studies on the catalytic reduction of CO2 indicated that these clusters tend to produce methane through pathways mediated by CHO*. Finally, we summarized the lowest rate -determining steps of all clusters and identified the most suitable catalyst candidates. This work advances the theoretical study of nanoclusters for catalytic CO2 reduction.