First-principles calculations on the role of Ni-doping in Cu n clusters: From geometric and electronic structures to chemical activities towards CO 2

Abstract

First-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of Cu n clusters ( n = 1 – 12 ), and the chemical activity of clusters towards CO 2. 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 CO 2 adsorption. Our findings contribute valuable information for high efficient Cu–Ni alloy nano-catalyst design.