TY - JOUR
T1 - First Principles Study on the Interfacial Structure and Electronic Properties of a Metal-Free Organic Dye/TiO2 Photoanode for Water Oxidation
AU - Lei Zhang, Zhang
AU - Qiaoyi Wang, Wang
PY - 2018/8/1
Y1 - 2018/8/1
N2 - 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.
AB - 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.
KW - DFT
KW - first principles
KW - organic dyes
KW - water splitting photoanode
UR - http://www.scopus.com/inward/record.url?scp=85051080554&partnerID=8YFLogxK
U2 - 10.1134/S0036024418080162
DO - 10.1134/S0036024418080162
M3 - Article (Academic Journal)
AN - SCOPUS:85051080554
SN - 0036-0244
VL - 92
SP - 1631
EP - 1635
JO - Russian Journal of Physical Chemistry A
JF - Russian Journal of Physical Chemistry A
IS - 8
ER -