The theoretical study of the adsorption of 4-tert-butylpyridine on TiO2 (110) surface in dye-sensitized

xiong bitao; zhu zhiyan; Gao Tao; zhou baoxue

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The theoretical study of the adsorption of 4-tert-butylpyridine on TiO2 (110) surface in dye-sensitized

xiong bitao 1 * #,zhu zhiyan 2,Gao Tao 3,zhou baoxue 1

1.school of environmental science and tech. Shanghai Jiao Tong Unversity

2.School of Science, Zhejiang Sci-Tech University

3.Institute of Atomic and Molecular Physics, Sichuan University

*Correspondence author

#Submitted by

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Funding: 上海市科学与技术委员会项目,中国高校新世纪人才计划（No.03DZ12032,NCET-04-0406）

Opened online:31 January 2007

Accepted by: none

Citation: xiong bitao,zhu zhiyan,Gao Tao.The theoretical study of the adsorption of 4-tert-butylpyridine on TiO2 (110) surface in dye-sensitized[OL]. [31 January 2007] http://en.paper.edu.cn/en_releasepaper/content/10978

4-tert-butylpyridine (4-TBP) is widely used as typical additive in electrolytes in dye-sensitized solar cells (DSCs), owing to its dramatic improvement of the fill factor and the open circuit voltage of DSCs.In this paper, the adsorption of 4-TBP on surface Ti sites of the rutile TiO2 (110) surface in DSCs is studied by within the density functional theory (DFT) at B3LYP/6-31G level. By comparing the results with that attained from experiments, it\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\\

Keywords:4-tert-butylpyridine, adsorption, TiO2, cluster, dye-sensitized solar cells

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