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

• 作 者: YUN Jiang-Ni ZHANG Zhi-Yong ZHANG Fu-Chun
• 机 构: School of Information Science and Technology, Northwest University, Xi’an 710127“,”Xi’an Institute o
• 出 处: 中国物理快报（英文版）
• 发表日期: 2008年9期

Adsorption and reaction of CO on two possible terminations of SrTi03 (100) surface are investigated by the first-principles calculation of plane wave ultrasoft pseudopotential based on the density function theory. The adsorption energy, Mulliken population analysis, density of states (DOS) and electronic density difference of CO on SrTi03 (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.