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Solvent effects for CO and H2 adsorption on Cu2O (1 1 1) surface: A density functional theory study

โœ Scribed by Zhijun Zuo; Wei Huang; Peide Han; Zhihong Li


Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
575 KB
Volume
256
Category
Article
ISSN
0169-4332

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Solvent effects on adsorption of CO over
โœ Riguang Zhang; Lixia Ling; Baojun Wang; Wei Huang ๐Ÿ“‚ Article ๐Ÿ“… 2010 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 369 KB

DFT calculations have been performed to investigate the effect of dielectric responses of the solvent environment on the CO adsorption over CuCl(1 1 1) surface by using COSMO (conductor-like solvent model) model in Dmol 3 . Different dielectric constants, including vacuum, liquid paraffin, methylene