Development of multiscale simulator for dye-sensitized TiO2 nanoporous electrode based on quantum chemical calculation

Kei Ogiya; Chen Lv; Ai Suzuki; Riadh Sahnoun; Michihisa Koyama; Hideyuki Tsuboi; Nozomu Hatakeyama; Akira Endou; Hiromitsu Takaba; Momoji Kubo; Carlos A. Del Carpio; Akira Miyamoto

doi:10.1143/JJAP.47.3010

Development of multiscale simulator for dye-sensitized TiO₂ nanoporous electrode based on quantum chemical calculation

Kei Ogiya, Chen Lv, Ai Suzuki, Riadh Sahnoun, Michihisa Koyama, Hideyuki Tsuboi, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Akira Miyamoto

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

12 Citations (Scopus)

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.

Original language	English
Pages (from-to)	3010-3014
Number of pages	5
Journal	Japanese journal of applied physics
Volume	47
Issue number	4 PART 2
DOIs	https://doi.org/10.1143/JJAP.47.3010
Publication status	Published - Apr 25 2008
Externally published	Yes

All Science Journal Classification (ASJC) codes

Engineering(all)
Physics and Astronomy(all)

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Ogiya, K., Lv, C., Suzuki, A., Sahnoun, R., Koyama, M., Tsuboi, H., Hatakeyama, N., Endou, A., Takaba, H., Kubo, M., Del Carpio, C. A., & Miyamoto, A. (2008). Development of multiscale simulator for dye-sensitized TiO₂ nanoporous electrode based on quantum chemical calculation. Japanese journal of applied physics, 47(4 PART 2), 3010-3014. https://doi.org/10.1143/JJAP.47.3010

Ogiya, K, Lv, C, Suzuki, A, Sahnoun, R, Koyama, M, Tsuboi, H, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M, Del Carpio, CA & Miyamoto, A 2008, 'Development of multiscale simulator for dye-sensitized TiO₂ nanoporous electrode based on quantum chemical calculation', Japanese journal of applied physics, vol. 47, no. 4 PART 2, pp. 3010-3014. https://doi.org/10.1143/JJAP.47.3010

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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.",

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AU - Ogiya, Kei

AU - Lv, Chen

AU - Suzuki, Ai

AU - Sahnoun, Riadh

AU - Koyama, Michihisa

AU - Tsuboi, Hideyuki

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Miyamoto, Akira

PY - 2008/4/25

Y1 - 2008/4/25

N2 - 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.

AB - 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.

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Development of multiscale simulator for dye-sensitized TiO₂ nanoporous electrode based on quantum chemical calculation

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