Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT

作者：Zuo Zhijun; Huang Wei^*; Han Peide; Li Zhihong

来源：Journal of Molecular Modeling, 2009, 15(9): 1079-1083.

DOI：10.1007/s00894-009-0471-8

• Density functional theory
• Carbon monoxide
• Copper
• Solvent effects
• Adsorption

Density functional theory (DFT) combined with the conductor-like solvent model (COSMO) can provide valuable atomistic level insights into CO adsorption on Cu surface interactions in liquid paraffin. The objective of this research was to investigate the solvent effect of liquid paraffin. It was found that both structural parameters and relative energies are very sensitive to the COSMO solvent model. Solvent effects can improve the stability of CO adsorption on Cu (110) and (100) surfaces and the extent of CO activation.

• 出版日期2009-9
• 单位太原理工大学