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.
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Acknowledgment
The authors gratefully acknowledge the financial support of this study by the National Natural Science Foundation of China (Grant No.20676087), the National Basic Research Program of China (Grant No 2005CB221204).
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Zuo, Z., Huang, W., Han, P. et al. Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT. J Mol Model 15, 1079–1083 (2009). https://doi.org/10.1007/s00894-009-0471-8
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DOI: https://doi.org/10.1007/s00894-009-0471-8