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

详细信息    查看全文

• 作者：Zhijun Zuo ; Wei Huang ; Peide Han ; Zhihong Li
• 关键词：DFT ; CO ; H₂ ; Cu₂O (1 1 1) ; Solvent effects ; Adsorption
• 刊名：Applied Surface Science
• 出版年：2010
• 出版时间：1 February 2010
• 年：2010
• 卷：256
• 期：8
• 页码：2357-2362
• 全文大小：575 K

文摘

To investigate solvent effects, CO and H₂ adsorption on Cu₂O (1 1 1) surface in vacuum, liquid paraffin, methanol and water are studied by using density functional theory (DFT) combined with the conductor-like solvent model (COSMO). When H₂ and CO adsorb on Cu_cus of Cu₂O (1 1 1) surface, solvent effects can improve CO and H₂ activation. The H–H bond increases with dielectric constant increasing as H₂ adsorption on O_suf of Cu₂O (1 1 1) surface, and the H–H bond breaks in methanol and water. It is also found that both the structural parameters and Mulliken charges are very sensitive to the COSMO solvent model. In summary, the solvent effects have obvious influence on the clean surface of Cu₂O (1 1 1) and the adsorptive behavior.