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First-principles calculations on the role of Ni-doping in \(\text{Cu}_{n}\) clusters: From geometric and electronic structures to chemical activities towards \(CO_{2}\). (English) Zbl 1238.82038
Summary: First-principles calculations have been applied to investigate the role of Ni-doping in modifying the geometric and electronic structures of \(\text{Cu}_{n}\) clusters (\(n=1-12\)), and the chemical activity of clusters towards \(\text{CO}_{2}\). The results reveal that Ni-doping introduces a significant modulation of the electronic structures, such as thedensity of states, HOMO-LUMO gaps and the d-band centers, which dominate their chemical activities towards \(\text{CO}_{2}\) adsorption. Our findings contribute valuable information for high efficient Cu-Ni alloy nano-catalyst design.
MSC:
82D35 Statistical mechanical studies of metals
81Q10 Selfadjoint operator theory in quantum theory, including spectral analysis
81V55 Molecular physics
78A57 Electrochemistry
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