The adsorptions of fixed groups −CN, −NH2, −SH, −OH and −COOH of dye molecules on stoichiometric, oxygen vacancy and Pt-doped SnO2 (110) surfaces.

The adsorptions of fixed groups −COOH, −OH, −CN, −NH 2 and −SH of dye molecules on three kinds of SnO 2 (110) surfaces were systematically investigated by first principle calculations. It is found that the adsorptions of five fixed groups on three kinds of SnO 2 (110) surfaces are chemical adsorption which includes both dissociative adsorption and non-dissociative adsorption. The most stable adsorption configuration of the five fixed groups on three kinds of SnO 2 (110) surfaces is bidentate chelate adsorption configuration of COOH group on Pt-doped SnO 2 (110) surface with adsorption energy of −3.265 eV. Thus, −COOH group is a promising fixed group of dye molecules for the preparation of dye-sensitized solar cells (DSSCS). At the same time, the Pt-doped SnO 2 photo-anode shows optimal adsorption performance, which provides theoretical basis for the design and application of SnO 2 dye-sensitized cells. [ABSTRACT FROM AUTHOR]