The adsorption of CO2, H2CO3, HCO3-and CO32-on Cu2O (111) surface: First-principles study

被引：30

作者：

Wu, Huanwen ^{[1
]}

Zhang, Ning ^{[1
]}

Cao, Zhiji ^{[2
]}

Wang, Hongming ^{[1
]}

Hong, Sanguo ^{[1
]}

机构：

[1] Nanchang Univ, Dept Chem, Nanchang 330031, Jiangxi, Peoples R China

[2] Calif State Univ Hayward, Dept Math & Comp Sci, Hayward, CA 94542 USA

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2012年 / 112卷 / 12期

关键词：

Cu2O (111); surface; carbon dioxide species; bicarbonate ion; adsorption; First-principles calculation; ORBITAL CLUSTER MODEL; CARBON-DIOXIDE; ELECTROCHEMICAL REDUCTION; AB-INITIO; ELECTROLYTIC REDUCTION; AQUEOUS-SOLUTION; ACTIVE-SITES; BICARBONATE; WATER; ELECTROREDUCTION;

D O I：

10.1002/qua.23250

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The adsorption of CO2, and its derivatives, H2CO3, HCO3-, and CO?32-, on Cu2O (111) surface has been investigated by first-principles calculations based on the density functional theory at B3LYP hybrid functional level. The Cu2O (111) surface has been modeled using an embedded cluster method,in which the quantum clusters plus some ab initio ion model potentials were inserted in an array of point charges. On the surface, H2CO3 was dissociated into an H+ and an HCO?3- ion. Among the CO2 species, HCO?3- was the only activated species on the surface. The results suggest that the reduction of CO2 on Cu2O (111) surface can start from the form of HCO?3-. (C) 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011

引用

页码：2532 / 2540

页数：9

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