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

Han, S. L.; Xue, Xinlian; Nie, X. C.; Zhai, H.; Wang, F.; Sun, Q.; Jia, Yu; Li, S. F.; Guo, Z. X.

Phys. Lett., A 374, No. 42, 4324-4330 (2010).

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

Keywords:

first-principles calculation; electronic structure; bimetallic cluster; d-band center; chemical activity towards \(CO_{2}\)

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