Journal
JOURNAL OF MOLECULAR MODELING
Volume 15, Issue 9, Pages 1079-1083Publisher
SPRINGER
DOI: 10.1007/s00894-009-0471-8
Keywords
Density functional theory; Carbon monoxide; Copper; Solvent effects; Adsorption
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Funding
- National Natural Science Foundation of China [20676087]
- National Basic Research Program of China [2005CB221204]
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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.
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