Development of Multiscale Simulator for Dye-Sensitized TiO₂ Nanoporous Electrode Based on Quantum Chemical Calculation

Abstract

In this study, we have developed a novel multiscale simulator for a dye-sensitized TiO2 porous electrode. In the simulator, we can estimate the properties of the dye-sensitized TiO2 porous electrode using the three-dimensional mesoscopic structure model constructed on the basis of our original porous structure simulator. The microscopic physical properties of the materials were estimated by quantum chemistry calculation using a tight-binding quantum chemical molecular dynamics program. From the calculation results, we determined the absorption coefficient and the diffusion coefficient of excited carriers used in the macroscopic simulation for photoelectrode characteristics. By using this multiscale simulator, we will be able to determine the best electrode system efficiently.

Computational Studies of the Interaction between Ruthenium Dyes and X− and X2−, X = Br, I, At. Implications for Dye-Sensitized Solar Cells

“…The, already mentioned, idea of singlet fission for pushing the thermodynamic limit of DSSCs has been pursued . Several studies focus on the electron transport in the semiconductor and, more generally, the properties of the TiO 2 bulk. ,,,,,− In related work, we have studied various adsorbates on the semiconductor surface and their influence on the band edge. , Ogiya et al published a report on their development of a “multiscale simulator for a dye-sensitized TiO 2 nanoporous electrode” that is based on semiempirical tight-binding density functional theory. Few details on performance or accuracy are given in that paper.…”

Applications of Computational Chemistry to Designing Materials and Microstructure in Fuel Cell Technologies

“…One of the central issues in many electrochemical devices has been the microstructure of porous electrodes [30,[32][33][34][35][36][37][38][39]. The where z represents the thickness direction of the electrode.…”

Development and Application of Multiscale Simulator for Dye-Sensitized Solar Cells

“…We performed the electron diffusion simulation to investigate the influences of the porosity and the overlap ratio of TiO 2 particles on the electron diffusion properties as shown in the previous study [2]. First, the calculation model was divided into voxels and the 0th to Nth cell along the z-axis as shown in Fig.…”

“…The macro-scale simulation gives the current-voltage characteristics for DSSC devices. The meso-scale simulator for the electron diffusion processes in TiO 2 complex, porous structures has been built-in the macro-scale simulator for the current-voltage characteristics of DSSC using a three-dimensional porous structure simulator [2,3].…”