Adsorption and dissociation of H_2O on Cu_2O(100): A computational study

作     者：Yun Li Lifen Yan Guichang Wang 

作者机构：Department of Chemistry and the Center of Theoretical and Computational Chemistry Nankai University 7ianjin 300071 China 

出 版 物：《Journal of Natural Gas Chemistry》 (天然气化学杂志（英文版）)

年 卷 期：2011年第20卷第2期

页      面：155-161页

核心收录：

学科分类：081702[工学-化学工艺] 081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

主　　题：density functional calculations water dissociation metal oxide surfaces dipole corrections slab mode 

摘      要：The adsorption and dissociation of water on Cu2O（100） have been investigated by the density functional theory-generalized gradient approximation （DFT-GGA） method. The corresponding reaction energies, the structures of the transition states and the activation energies were determined. Calculations with and without dipole correction were both studied to get an understanding of the effect of the dipole moment on the adsorption and reaction of water on dipole surface Cu2O（100）. When dipole correction was added, the adsorption energies of H2O on different sites generally decreased. The calculated activation barriers for HxO （x = 1, 2） dehydrogenation are 0.42 eV （1.01 eV without the dipole correction） and 1.86 eV, respectively, including the zero point energy correction. The first dehydrogenation outcome is energetically the most stable product.