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Literature DB >> 19221811

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

Zhijun Zuo¹, Wei Huang, Peide Han, Zhihong Li.

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.

Entities: Chemical

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Year: 2009 PMID： 19221811 DOI： 10.1007/s00894-009-0471-8

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

4 in total

1 in total

1. Effect of surface hydroxyls on DME and methanol adsorption over γ-Al(2)O(3) (hkl) surfaces and solvent effects: a density functional theory study.

Authors: Zhi-Jun Zuo; Pei-De Han; Jian-Shui Hu; Wei Huang
Journal: J Mol Model Date: 2012-07-05 Impact factor: 1.810

1 in total

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

1. Chemisorption of CO2 on nickel surfaces.

2. Self-consistent order-N density-functional calculations for very large systems.

3. Cellular interaction through LewisX cluster: theoretical studies.

4. Ligation of Aza bases to the AgF2 molecule: a theoretical study.

1. Effect of surface hydroxyls on DME and methanol adsorption over γ-Al(2)O(3) (hkl) surfaces and solvent effects: a density functional theory study.