基于COSMO的密度泛函理论研究CO在Cu(110)和(100)表面的吸附
Adsorption of CO on Cu (110) and (100) surfaces using COSMO-based DFT.
作者信息
Zuo Zhijun, Huang Wei, Han Peide, Li Zhihong
机构信息
Key Laboratory of Coal Science and Technology of Ministry of Education and Shanxi Province, Taiyuan University of Technology, Taiyuan, Shanxi, 030024, China.
出版信息
J Mol Model. 2009 Sep;15(9):1079-83. doi: 10.1007/s00894-009-0471-8. Epub 2009 Feb 17.
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.
密度泛函理论（DFT）与类导体溶剂模型（COSMO）相结合，可以为液态石蜡中CO在铜表面的吸附相互作用提供有价值的原子水平见解。本研究的目的是研究液态石蜡的溶剂效应。发现结构参数和相对能量对COSMO溶剂模型都非常敏感。溶剂效应可以提高CO在Cu（110）和（100）表面上吸附的稳定性以及CO的活化程度。
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