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Abstract
By means of density functional theory calculations, the adsorption process of I2 at Pt (111) surface in dye-sensitized solar cells (DSSCs) has been investigated. The obtained adsorption energies and stable structures depending on the adsorption sites of the Pt surface are in good agreement with experimental values. Our results show that the dissociative chemisorption and the non-dissociative chemisorption are competitive for the adsorption of I2 on the Pt surface, and the dissociative pathway is more favored in energy. This study is expected to enrich the understanding on the origin of the excellent heterogeneous catalytic performance of Pt for triiodide reduction and the complex iodine chemistry in DSSCs. Understanding of this adsorption mechanism is helpful for rational screening for redox couple and the Pt-free alternative counter electrode materials.
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