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

Abstract

The adsorption of model croconate dyes on the stoichiometric TiO 2 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 TiO 2 surface in the case of croconate dyes and cause a reduction in the efficiency of the DSSC. © Indian Academy of Sciences.