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Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT |
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| Authors: | Zhijun Zuo 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;(2) College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan, Shanxi, 030024, China |
| 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. |
| Keywords: | Density functional theory Carbon monoxide Copper Solvent effects Adsorption |
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