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

Zhijun Zuo; Wei Huang; Peide Han; Zhihong Li

doi:10.1007/s00894-009-0471-8

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

J Mol Model. 2009 Sep;15(9):1079-83. doi: 10.1007/s00894-009-0471-8. Epub 2009 Feb 17.

Authors

Zhijun Zuo¹, Wei Huang, Peide Han, Zhihong Li

Affiliation

¹ Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, Shanxi, 030024, China.

PMID: 19221811
DOI: 10.1007/s00894-009-0471-8

Abstract

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.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Adsorption
Carbon Monoxide / chemistry*
Copper / chemistry*
Methyl Ethers / chemistry
Mineral Oil / chemistry*
Solvents / chemistry*

Substances

Methyl Ethers
Solvents
Copper
Carbon Monoxide
Mineral Oil
dimethyl ether