Development of Multiscale Simulator for Dye-Sensitized TiO_2 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

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Development of Multiscale Simulator for Dye-Sensitized TiO_2 Nanoporous Electrode Based on Quantum Chemical Calculation

机译：基于量子化学计算的染料敏化TiO_2纳米电极多尺度模拟器的研制

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摘要

In this study, we have developed a novel multiscale simulator for a dye-sensitized TiO_2 porous electrode. In the simulator, we can estimate the properties of the dye-sensitized TiO_2 porous electrode using the three-dimensional mesoscopic structure model

机译：在这项研究中，我们开发了一种用于染料敏化TiO_2多孔电极的新型多尺度模拟器。在模拟器中，我们可以使用三维介观结构模型来估计染料敏化的TiO_2多孔电极的性质

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来源
《Japanese journal of applied physics》 |2008年第42期|3010-3014|共5页
作者
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;
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正文语种 eng
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dye-sensitized solar cells; TiO_2 photoelectrode; multiscale simulation; tight-binding quantum chemical molecular dynamics;

机译：染料敏化太阳能电池;TiO_2光电子;多尺度模拟;紧密绑定量子化学分子动力学;

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1. Hybrid solar cells based on dye-sensitized nanoporous TiO_2 electrodes and conjugated polymers as hole transport materials [J] . D. Gebeyehu, C.J. Brabec, N.S. Sariciftci Synthetic Metals . 2002,第3期

机译：基于染料敏化的纳米多孔TiO_2电极和共轭聚合物作为空穴传输材料的混合太阳能电池
2. UV Light-assisted Chemical Vapor Deposition of TiO_2 for Efficiency Development at Dye-sensitized Mesoporous Layers on Plastic Film Electrodes [J] . Takurou N.Murakami, Yujiro Kijitori, Norimichi Kawashima, Chemistry Letters . 2003,第11期

机译：紫外光辅助化学气相沉积TiO_2用于塑料薄膜电极上染料敏化介孔层的效率开发
3. Determination of chemical oxygen demand based on photoelectrocatalysis of nanoporous TiO_2 electrodes [J] . Zhaoyang Zhang, Xin Chang, Aicheng Chen Sensors and Actuators . 2016,第FEBa期

机译：纳米多孔TiO_2电极的光电催化测定化学需氧量
4. MULTISCALE, MULTIPHYSICS SIMULATORS BASED ON ULTRA-ACCELERATED QUANTUM CHEMICAL MOLECULAR DYNAMICS FOR AUTOMOTIVE BATTERY TECHNOLOGIES [C] . Miyamoto Akira, Miura Ryuji, Suzuki Ai, FISITA World Automotive Congress . 2014

机译：多尺寸，多体形模拟器基于超加速量子化学分子动力学进行汽车电池技术
5. Quantum-mechanical-calculations-based multiscale modeling. [D] . Lei, Yajie. 2008

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7. Development and application of analysis technique of chemical bonds based on quantum chemical calculations [O] . 菊池那明 2008

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Development of Multiscale Simulator for Dye-Sensitized TiO_2 Nanoporous Electrode Based on Quantum Chemical Calculation

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