Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells

Qun Liu; Quan Song Li; Gui Qin Lu; Jin Hua Luo; Li Na Yang; Shi Lu Chen; Ze Sheng Li

doi:10.1007/s00214-013-1437-6

Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells

Qun Liu, Quan Song Li^*, Gui Qin Lu, Jin Hua Luo, Li Na Yang, Shi Lu Chen, Ze Sheng Li

^*Corresponding author for this work

School of Chemistry and Chemical Engineering

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

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.

Original language	English
Article number	1437
Pages (from-to)	1-8
Number of pages	8
Journal	Theoretical Chemistry Accounts
Volume	133
Issue number	2
DOIs	https://doi.org/10.1007/s00214-013-1437-6
Publication status	Published - Feb 2014

Keywords

Density functional theory
Dye-sensitized solar cells
Pt (111) surface

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10.1007/s00214-013-1437-6

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title = "Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells",

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.",

keywords = "Density functional theory, Dye-sensitized solar cells, Pt (111) surface",

author = "Qun Liu and Li, {Quan Song} and Lu, {Gui Qin} and Luo, {Jin Hua} and Yang, {Li Na} and Chen, {Shi Lu} and Li, {Ze Sheng}",

year = "2014",

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doi = "10.1007/s00214-013-1437-6",

language = "English",

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journal = "Theoretical Chemistry Accounts",

issn = "1432-881X",

publisher = "Springer New York",

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TY - JOUR

T1 - Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells

AU - Liu, Qun

AU - Li, Quan Song

AU - Lu, Gui Qin

AU - Luo, Jin Hua

AU - Yang, Li Na

AU - Chen, Shi Lu

AU - Li, Ze Sheng

PY - 2014/2

Y1 - 2014/2

N2 - 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.

AB - 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.

KW - Density functional theory

KW - Dye-sensitized solar cells

KW - Pt (111) surface

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DO - 10.1007/s00214-013-1437-6

M3 - Article

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SN - 1432-881X

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JO - Theoretical Chemistry Accounts

JF - Theoretical Chemistry Accounts

IS - 2

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ER -

Theoretical study on the adsorption mechanism of iodine molecule on platinum surface in dye-sensitized solar cells

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