CJCU

Chem. J. Chinese Universities

• 研究论文 • Previous Articles     Next Articles

Theoretical Study on the Surface Energy of TiO2 Rutile(110)

WEI Zhi-Gang1,2, ZHANG Hong-Xing1*, LI Qian-Shu2, LEWIS James P.3   

    1. State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, China;
    2. School of Chemical Engineering and Materials Science, Beijing Institute of Technology, Beijing 100081, China;
    3. Department of Physics and Astronomy, Brigham Young University, Provo, UT 84602, USA
  • Received:2006-11-13 Revised:1900-01-01 Online:2008-04-10 Published:2008-04-10
  • Contact: ZHANG Hong-Xing

PDF (PC)

Abstract: The density functional theory and pseudopotential method were employed to investigate the TiO2 rutile(110) surface energy corresponding to the defect concentration. It is shown that the surface energy is dependent on the defect percentage, i.e., the zero defect surface possesses the lowest surface energy and the 100.0% defect surface possesses the highest surface energy. On the other hand, when we added O atoms to the fivefold-coordinate Ti4+ sites of the perfect surface with a defect below 50%, there is little change of the surface energy, although the perfect surface still has the lowest surface energy. When we added more O atoms to these sites, the surface energy becomes higher.

Key words: TiO2 Rutile(110) surface, Surface energy, Defect surface, Fireball program

CLC Number: 

TrendMD: