Adsorption of croconate dyes on TiO2 anatase (101) surface: A periodic DFT study to understand the binding of diketo groups

Journal of Chemical Sciences

Ch Ramesh Kumar¹  K Bhanuprakash1¹  Avinash L Puyad1¹ 

[1] Inorganic and Physical Chemistry Division, Indian Institute of Chemical Technology, Hyderabad 500 007, India$$

关键词: DSSC;    croconates;    TiO2;    adsorption;    periodic DFT.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

The adsorption of model croconate dyes on the stoichiometric TiO2 anatase (101) surface has been studied by means of periodic density functional calculations to understand the adsorption of the diketo (-COCO-) groups. Past experimental and theoretical results have shown the strong binding ability of the acid group (-COOH) to the TiO2 surface but here the theoretical studies predicts the binding strength of the diketo group to be also significant and comparable with that of the -COOH group. This may cause a competitive binding between the keto groups and the acid groups on the TiO2 surface in the case of croconate dyes and cause a reduction in the efficiency of the DSSC.

【 授权许可】

Unknown