Adsorption and Reaction of CO on （100） Surface of SrTiO3 by Density Function Theory Calculation

作     者：贠江妮 张志勇 张富春 

作者机构：School of Information Science and Technology Northwest University Xi'an 710127 Xi'an Institute of Optics and Precision Mechanics Chinese Academy of Sciences Xi'an 710068 

出 版 物：《Chinese Physics Letters》 (中国物理快报（英文版）)

年 卷 期：2008年第25卷第9期

页      面：3364-3367页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

基　　金：Supported by the Natural Science Foundation of Shaanxi Province under Grant No 2005F06 

主　　题：the power-law exponents precipitation durative abrupt precipitation change 

摘      要：Adsorption and reaction of CO on two possible terminations of SrTiO3 （100） surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotentiai based on the density function theory. The adsorption energy, Mulliken population analysis, density of states （DOS） and electronic density difference of CO on SrTiO3 （100） surface, which have never been investigated before as far as we know are performed. The calculated results reveal that the Ti-CO orientation is the most stable configuration and the adsorption energy （0.449eV） is quite small. CO molecules adsorb weakly on the SrTiO3 （100） surface, there is predominantly electrostatic attraction between CO and the surface rather than a chemical bonding mechanism.