First Principles Study on the Interfacial Structure and Electronic Properties of a Metal-Free Organic Dye/TiO2 Photoanode for Water Oxidation

Zhang Lei Zhang*, Wang Qiaoyi Wang

*Corresponding author for this work

Research output: Contribution to journalArticle (Academic Journal)

2 Citations (Scopus)

Abstract

Recently, metal-free organic dyes have been successfully incorporated in dye-sensitized water oxidation photoanode utilizing red light. In order to understand the interfacial structures and the related electronic/optical properties of the dye-sensitized water oxidation photoanode at nanoscale level, a metal free porphyrin dye/TiO2 interface that has been applied in a water splitting system experimentally is modelled via first principles. The DFT calculations predict vertical adsorption of the organic dye onto the TiO2 substrate via its carboxylic acid anchor. The calculated UV–Vis absorption spectra of the porphyrin organic dye/TiO2 system demonstrate peak absorption wavelengths at ca. 500, 580, and 620 nm, consistent with the experiments. Detailed electronic structure analysis including band structure, density of states and orbital distributions suggests effective dye sensitization and interfacial electron transfer in the organic dye/TiO2 system in the water oxidation photoanode, which is essential for water splitting efficiency.

Original languageEnglish
Pages (from-to)1631-1635
Number of pages5
JournalRussian Journal of Physical Chemistry A
Volume92
Issue number8
Early online date31 Jul 2018
DOIs
Publication statusPublished - 1 Aug 2018

Keywords

  • DFT
  • first principles
  • organic dyes
  • water splitting photoanode

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