First-principles calculations on the role of Ni-doping in Cun clusters: From geometric and electronic structures to chemical activities towards CO2

First-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of Cun clusters (n=1–12n=1–12), and the chemical activity of clusters towards CO2. The results reveal that Ni-doping introduces a significant modulation of the electronic structures, such as the density of states, HOMO–LUMO gaps and the d-band centers, which dominate their chemical activities towards CO2 adsorption. Our findings contribute valuable information for high efficient Cu–Ni alloy nano-catalyst design.