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

スポンサーリンク

概要

• 論文の詳細を見る

• 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.

• 2008-04-25

著者

• Sahnoun Riadh

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Del Carpio

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Lv Chen

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Suzuki Ai

  New Ind. Creation Hatchery Center Tohoku Univ.

• Kubo Momoji

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Takaba Hiromitsu

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Tsuboi Hideyuki

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Miyamoto Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Endou Akira

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Koyama Michihisa

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Hatakeyama Nozomu

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Ogiya Kei

  Department Of Applied Chemistry Graduate School Of Engineering Tohoku University

• Kubo Momoji

  Department of Applied Chemistry, Graduate School of Engineering, Tohoku University, 6-6-11-1302 Aoba, Aramaki, Aoba-ku, Sendai 980-8579, Japan

関連論文

• Theoretic Study of Electronic and Electrical Properties for Nano-Structural ZnO
• Adsorption Properties of CH_3OH on Al(111) and Fe(100) Surfaces : A Periodic First-Principles Investigation
• 複数成分を扱える自動車触媒の経時劣化特性シミュレータの開発と応用
• Influences of Film Deposition Condition on Friction of Diamond-Like Carbon Film: A Theoretical Investigation
• Tight-Binding Quantum Chemistry Study on Excitation Properties of Perylene with Acrylic Acid on Anatase (001) Surface
• Sintering inhibition mechanism of Pt on cerium oxide using ultra accelerated quantum chemical molecular dynamics (第106回触媒討論会B講演予稿)
• Quantum chemical investigation of excited state and photo-induced catalysis (第93回触媒討論会B講演予稿 テーマ「グリーンケミストリー」)
• A Theoretical Study of Dynamic Behavior of Diphenyldisulphide Molecule on Fe Surface: Novel Ultra-Accelerated Quantum Chemical Molecular Dynamics Approach
• Tight-Binding Quantum Chemical Molecular Dynamics Study on Interfacial Electron Transfer in Dye-Sensitized Anatase (001) Surface
• Development of Multi-Scale Electrical Conductivity Simulator with the Joule Heating Module and its Application to Polycrystalline SiO_2
• Influence of Chemical Topology on the Electrical Properties of Carbon Black-A Theoretical Study
• Inhibition of Complement-Mediated Immune Hemolysis by The Constant Domain of Immunoglobulin
• Development of a Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
• Development of the multi-scale simulator for the dye-sensitized TiO_2 nanoporous electrode based on quantum chemical calculation
• Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
• A Theoretical Approach for Developing New p-Type Transparent Conducting Metal Oxide
• Theoretical Study on the Photophyscial Properties of an Efficient Sensitizer for Nanocrystalline TiO_2-Based Solar Cells
• Development of A Combined Thermal Conductivity Prediction Simulator Including Conduction Electron and Lattice Vibration Effects
• Theoretical Study on the Electronic and Structural Properties of p-Type Transparent Conducting Metal Oxides
• Development of Accelerated Large-Scale Electronic Structure Calculation Program for Designing of Rare Earth Phosphors
• A Theoretical Study of the Effect of Eu ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide
• Study on the Role of Oxygen Vacancies of Indium Tin Oxide by Density Functional Theory and Accelerated Quantum Chemical Molecular Dynamics Method
• Theoretical simulation on the excited state properties : Effect of lanthanide ion dopant in yttrium oxide and yttrium oxy-sulphide
• A Theoretical Study on Influence of Oxygen Vacancies on the Electronic Properties of Indium Oxide and Indium Tin Oxide
• A Theoretical Study : Effect of Eu and Er ion Dopant on the Electronic Excitations of Yttrium Oxide and Yttrium Oxy-Sulphide
• SIM-01 MD SIMULATION ON THE RESPONSE SPEED OF HYDRAULIC FLUID(Simulations of Micro/Nano Scale Phenomena I,Technical Program of Oral Presentations)
• Accelerated Quantum Chemical Molecular Dynamics Study on the Properties of Organic Light-Emitting Diodes
• Theoretical characterization of ground and low lying excited state of poly(3,4-ethylenedioxythiophene) and poly(4-styrenesulfonate)
• Theoretical Investigation of the Electronic Properties of PEDOT : PSS Conducting Polymer on Indium Tin Dioxide (ITO) Surface : an Accelerated Quantum Chemical Molecular Dynamics Method
• Molecular Dynamics and Quantum Chemical Molecular Dynamics Approach to Design of MgO Protecting Layer in Plasma Display
• Theoretical Design of MgO Protecting Layer in Plasma Display by New Kinetic Monte Carlo Simulator
• Investigation of Hydrogen Chemisorption on GaAs(111)A Ga Surface by In Situ Monitoring and Ab Initio Calculation
• SIM-11 A NEW APPROACH ON CALCULATION OF VISCOSITIES OF COMPLEX LIQUIDS USING ULTRA-ACCELERATED QUANTUM CHEMICAL MOLECULAR DYNAMICS(Simulations of Micro/Nano Scale Phenomena III,Technical Program of Oral Presentations)
• Computational Chemistry Study of Diamond-like Carbon : Functions and Structure Control by Frictional Force
• Theoretical Study on Electronic and Electrical Properties of Nano Structural ZnO
• Theoretical study on the electrical properties of conducting carbon based materials
• Dielectric Breakdown Simulation by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
• Development of New Calculation Method for Rare Earth Element and Large Scale Electronic Structure Calculation of Blue Phosphor BaMgAl_O_:Eu^
• Tight-Binding Molecular Dynamics Study of Hydrogen Molecule Inside Silicon Crystal
• Tight-binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
• Quantum Chemical Study on the Interaction of NF3 with Si
• Tight-Binding Molecular Dynamics Simulation of Desorbed SiO Molecule during the Oxidation of Si(111) Surface
• Atomic Control of Ultrafine Gold Particles on MgO(100) as Investigated by Molecular Dynamics and Computer Graphics
• Molecular Dynamics Simulations of Metal Clusters and Metal Deposition on Metal Surfaces
• Aluminum Reflow Behavior in Via-Hole Filling Investigated by Molecular Dynamics Simulation and Computer Graphics
• THE INFLUENCE OF ^B ADDITION ON THE SWELLING SUPPRESSION BY PHOSPHORUS AND TITANIUM IN Fe-Cr-Ni
• Structural Properties of Li_xMn_2O_4 as Investigated by Molecular Dynamics and Density Functional Theory
• Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
• Periodic Boundary Quantum Chemical Study on ZnO Ultra-Violet Laser Emitting Materials
• Hyperconjugative Electron-Delocalization Mechanism Controlling the Conformational Preference of Fluoroacetaldehyde and Methyl Fluoroacetate
• Mechanism of Layer-by-Layer Homoepitaxial Growth of SrTiO_3 (100) as Investigated by Molecular Dynamics and Computer Graphics
• Development of New Kinetic Monte Carlo Simulator for Theoretical Design of MgO Protecting Layer in Plasma Display
• Theoretical Calculations on Electronic Structure and Catalytic Reaction of Organo-f-element Complexes
• Potential Energy Surface and Dynamics of Pd/MgO(001)System as Investigated by Periodic Density Functional Calculations and Classical Molecular Dynamics Simulations
• Theoretical investigation on counter ion directed asymmetric gold catalyzed hydroamination: reaction mechanism and origin of enantioselectivity (第103回触媒討論会B講演予稿 資源有効利用のための触媒化学)
• Investigation of Thermal Annealing Process of GaN Layer on Sapphire by Molecular Dynamics
• Investigation of Initial Growth Process of GaN Film on Sapphire Using Computational Chemistry
• Investigation of Growth Process of GaN Film on Sapphire by Computational Chemistry
• Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics
• Study on Surface Polarity of GaN by Density Functional Theory and Molecular Dynamics
• Atomistic Crystal Growth Process of Metal Oxide Electronics Materials : Theoretical Simulation Studies
• Quantum Chemical Calculations of Sulfur Doping Reactions in Diamond CVD
• Molecular Orbital Calculations of Sulfur Doping Reactions in Diamond CVD
• Computational Chemistry Study on Initial Stages of Nitridation of Silicon Surfaces
• Molecular Dynamics Simulations of Adhesional Forces via Hydrocarbon Films
• Nonlinear Susceptibility of Second Harmonic Generation Corresponded to the Diamond(100)Surface Structures
• Development of New Tight-Binding Molecular Dynamics Program to Simulate Chemical-Mechanical Polishing Processes
• Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
• Theoretical Investigation of Electrical and Electronic Properties of Carbon Materials
• Investigation of the Electrical and Electronic Properties of Semiconductor Oxide Gas Sensors by Tight-Binding Quantum Calculations
• Multiscale Simulation of Dye-Sensitized Solar Cells Considering Schottky Barrier Effect at Photoelectrode
• Theoretical Study on Effect of SiC Crystal Structure on Carrier Transfer in Quantum Dot Solar Cells
• Computational Study on Carrier Injection in Ca/Poly(9,9$'$-dioctylfluorene) Interface by Using Quantum Chemistry and Monte Carlo Methods
• Influence of Organic Functional Groups on the Electrical Properties of Carbon Black: A Theoretical Study
• Development of Multiscale Simulator for Dye-Sensitized TiO2 Nanoporous Electrode Based on Quantum Chemical Calculation
• Theoretical Study on Electronic and Electrical Properties of Nanostructural ZnO
• Excited State Study of Europium Oxide and Europium Sulphide using Quantum Chemical Method
• Development of a Multi-Scale Electromigration Simulator Based on a Combination of Ultra Accelerated Quantum Chemical Molecular Dynamics and Kinetic Monte Carlo Methods Application to Cu Interconnects Lifetime Simulation
• Adsorption of atomic hydrogen on A-Al2O3 by hydrogen spillover: a quantum chemical molecular dynamics study (第104回触媒討論会B講演予稿)
• Novel Method Based on Quantum Chemistry for Calculation of Ion Induced Secondary Electron Emission Coefficient of MgO Surfaces
• A Theoretical Design of Surface Modifiers for Suppression of Membrane Fouling: Potential of Poly(2-methoxyethylacrylate)
• Development of Three Dimensional Kinetic Monte Carlo (3D-KMC) Grain Growth Simulator Based on Tight Binding Quantum Chemical Molecular Dynamics and Its Application to the Analysis of Thermal Grain Growth of CeO2 and Rh/CeO2
• Modeling of Dye-Sensitized Solar Cells Based on TiO2 Electrode Structure Model
• A Theoretical Investigation on the Dynamic Behavior of Molybdenum Dithiocarbamate Molecule in the Engine Oil Phase
• Large-Scale Electronic Structure Calculation on Blue Phosphor BaMgAl10O17:Eu2+ Using Tight-Binding Quantum Chemistry Method Implemented for Rare-Earth Elements
• Theoretical Simulation of Dielectric Breakdown by Molecular Dynamics and Tight-Binding Quantum Chemistry Methods
• Effect of Surface Termination on Superlow Friction of Diamond Film: A Theoretical Study
• Theoretical Investigation of the Photophysical Properties of Black Dye Sensitizer [(H3-tctpy)M(NCS)3]- ($\text{M} = \text{Fe}$, Ru, Os) in Dye Sensitized Solar Cells
• Theoretical Study on the Electronic and Electrical Properties of p-Type Transparent Conducting Metal Oxides
• Development of A Seebeck Coefficient Prediction Simulator Using Tight-Binding Quantum Chemical Molecular Dynamics
• Theoretical Investigation on Electrical and Electronic Properties of Carbon Materials
• Development of Constraint Algorithm for the Number of Electrons in Molecular Orbitals Consisting Mainly $4 f$ Atomic Orbitals of Rare-Earth Elements and Its Introduction to Tight-Binding Quantum Chemical Molecular Dynamics Method
• Tight-Binding Quantum Chemical Calculations of Electronic Structures of Indium Tin Oxide
• A Theoretical Study of Initial Deposition Processes of Mg on MgO: A Novel Quantum Chemical Molecular Dynamics Approach
• Development of Electrical Conductivity Estimation Method Based on Tight-Binding Quantum Chemical Molecular Dynamics Simulation
• Development of a Thermal Conductivity Prediction Simulators Based on the Effects of Electron Conduction and Lattice Vibration
• Simulation of Electron Diffusion in TiO2 Porous Structures in Dye-Sensitized Solar Cells
• Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials
• Molecular dynamics simulations for microscopic behavior of water molecules in the vicinity of zwitterionic self-assembled monolayers
• Computational Chemistry Study on the Microscopic Interactions between Biomolecules and Hydrophilic Polymeric Materials

もっと見る 閉じる

スポンサーリンク