Modeling and Simulations in Photoelectrochemical Water Oxidation: From Single Level to Multiscale Modeling
出版年份 2016 全文链接
标题
Modeling and Simulations in Photoelectrochemical Water Oxidation: From Single Level to Multiscale Modeling
作者
关键词
-
出版物
ChemSusChem
Volume 9, Issue 11, Pages 1223-1242
出版商
Wiley
发表日期
2016-05-25
DOI
10.1002/cssc.201600214
参考文献
相关参考文献
注意：仅列出部分参考文献，下载原文获取全部文献信息。- Passivation of surface states of α-Fe2O3(0001) surface by deposition of Ga2O3 overlayers: A density functional theory study
- (2016) Kanchan Ulman et al. JOURNAL OF CHEMICAL PHYSICS
- Fast Interconversion of Hydrogen Bonding at the Hematite (001)–Liquid Water Interface
- (2016) Guido Falk von Rudorff et al. Journal of Physical Chemistry Letters
- Design of electrocatalysts for oxygen- and hydrogen-involving energy conversion reactions
- (2015) Yan Jiao et al. CHEMICAL SOCIETY REVIEWS
- Noble-Metal-Free Molybdenum Disulfide Cocatalyst for Photocatalytic Hydrogen Production
- (2015) Yong-Jun Yuan et al. ChemSusChem
- On the electronic, structural, and thermodynamic properties of Au supported on α-Fe2O3 surfaces and their interaction with CO
- (2015) Manh-Thuong Nguyen et al. JOURNAL OF CHEMICAL PHYSICS
- A Linear Response DFT+U Study of Trends in the Oxygen Evolution Activity of Transition Metal Rutile Dioxides
- (2015) Zhongnan Xu et al. Journal of Physical Chemistry C
- Photochemical Outcomes of Adsorbed Oxygen: Desorption, Dissociation, and Passivation by Coadsorbed Water
- (2015) Michael A. Henderson Journal of Physical Chemistry C
- Water Oxidation Mechanism on Alkaline-Earth-Cation Containing Birnessite-Like Manganese Oxides
- (2015) Jingxiu Yang et al. Journal of Physical Chemistry C
- Toward Settling the Debate on the Role of Fe2O3 Surface States for Water Splitting
- (2015) Natav Yatom et al. Journal of Physical Chemistry C
- Platinum-Doped α-Fe2O3 for Enhanced Water Splitting Efficiency: A DFT+U Study
- (2015) Ofer Neufeld et al. Journal of Physical Chemistry C
- Continuous Representation of the Proton and Electron Kinetic Parameters in the pH–Potential Space for Water Oxidation on Hematite
- (2015) Shima Haghighat et al. Journal of Physical Chemistry C
- Electrochemical Barriers Made Simple
- (2015) Karen Chan et al. Journal of Physical Chemistry Letters
- State-space representation of Li-ion battery porous electrode impedance model with balanced model reduction
- (2015) Myungsoo Jun et al. JOURNAL OF POWER SOURCES
- Rate Law Analysis of Water Oxidation on a Hematite Surface
- (2015) Florian Le Formal et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Structure Sensitivity of the Oxygen Evolution Reaction Catalyzed by Cobalt(II,III) Oxide
- (2015) Craig P. Plaisance et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Identification of Highly Active Fe Sites in (Ni,Fe)OOH for Electrocatalytic Water Splitting
- (2015) Daniel Friebel et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Hazardous Doping for Photo-Electrochemical Conversion: The Case of Nb-Doped Fe2O3 from First Principles
- (2015) Natav Yatom et al. MOLECULES
- Optimizing the oxygen evolution reaction for electrochemical water oxidation by tuning solvent properties
- (2015) Alessandro Fortunelli et al. Nanoscale
- Can we judge an oxide by its cover? The case of platinum over α-Fe2O3 from first principles
- (2015) Ofer Neufeld et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- First-principles assessment of hole transport in pure and Li-doped NiO
- (2015) Nima Alidoust et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Synergy between TiO2 and CoxOy sites in electrocatalytic water decomposition
- (2015) Bartłomiej M. Szyja et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Light-induced water splitting by titanium-tetrahydroxide: a computational study
- (2015) Andranik Kazaryan et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Towards first principles modeling of electrochemical electrode–electrolyte interfaces
- (2015) Malte Nielsen et al. SURFACE SCIENCE
- Electro-oxidation of water on hematite: Effects of surface termination and oxygen vacancies investigated by first-principles
- (2015) Anders Hellman et al. SURFACE SCIENCE
- Efficient direct solar-to-hydrogen conversion by in situ interface transformation of a tandem structure
- (2015) Matthias M. May et al. Nature Communications
- A First-Principles Study on the Role of an Al2O3 Overlayer on Fe2O3 for Water Splitting
- (2015) Ofer Neufeld et al. ACS Catalysis
- Redox Potentials and Acidity Constants from Density Functional Theory Based Molecular Dynamics
- (2014) Jun Cheng et al. ACCOUNTS OF CHEMICAL RESEARCH
- Aligning Electronic and Protonic Energy Levels of Proton-Coupled Electron Transfer in Water Oxidation on Aqueous TiO2
- (2014) Jun Cheng et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Modeling the electrical transport in epitaxial undoped and Ni-, Cr-, and W-doped TiO2 anatase thin films
- (2014) Max Kneiß et al. APPLIED PHYSICS LETTERS
- Enhancing Activity for the Oxygen Evolution Reaction: The Beneficial Interaction of Gold with Manganese and Cobalt Oxides
- (2014) Rasmus Frydendal et al. ChemCatChem
- Titanium Dioxide-Based Nanomaterials for Photocatalytic Fuel Generations
- (2014) Yi Ma et al. CHEMICAL REVIEWS
- Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials
- (2014) Filippo De Angelis et al. CHEMICAL REVIEWS
- DFT Simulations of Water Adsorption and Activation on Low-Index α-Ga2O3Surfaces
- (2014) Xin Zhou et al. CHEMISTRY-A EUROPEAN JOURNAL
- Back Cover: Defective α-Fe2O3(0001): An ab Initio Study (ChemPhysChem 14/2014)
- (2014) Manh-Thuong Nguyen et al. CHEMPHYSCHEM
- What Can Density Functional Theory Tell Us about Artificial Catalytic Water Splitting?
- (2014) Michael G. Mavros et al. INORGANIC CHEMISTRY
- Photo-driven oxidation of water on α-Fe2O3 surfaces: An ab initio study
- (2014) Manh-Thuong Nguyen et al. JOURNAL OF CHEMICAL PHYSICS
- Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description
- (2014) Enrico Berardo et al. Journal of Chemical Theory and Computation
- Theoretical Insights into the Mechanism of Water Oxidation on Nonstoichiometric and Titanium-Doped Fe2O3(0001)
- (2014) Maytal Caspary Toroker Journal of Physical Chemistry C
- Nanostructuring Materials for Solar-to-Hydrogen Conversion
- (2014) Turgut M. Gür et al. Journal of Physical Chemistry C
- Solvent-Induced Proton Hopping at a Water–Oxide Interface
- (2014) Gabriele Tocci et al. Journal of Physical Chemistry Letters
- Nanoscale Limitations in Metal Oxide Electrocatalysts for Oxygen Evolution
- (2014) Venkatasubramanian Viswanathan et al. NANO LETTERS
- Density functional theory based calculation of small-polaron mobility in hematite
- (2014) Nicole Adelstein et al. PHYSICAL REVIEW B
- Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings
- (2014) Wei-Na Zhao et al. Chemical Science
- Carbon-Induced Surface Transformations of Cobalt
- (2014) Xue-Qing Zhang et al. ACS Catalysis
- Photo-Oxidation of Water on Defective Hematite(0001)
- (2014) Manh-Thuong Nguyen et al. ACS Catalysis
- The Kinetic Monte Carlo Method as a Way To Solve the Master Equation for Interstellar Grain Chemistry
- (2013) H. M. Cuppen et al. CHEMICAL REVIEWS
- Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces
- (2013) Alexey V. Akimov et al. CHEMICAL REVIEWS
- Electronic excitations in light absorbers for photoelectrochemical energy conversion: first principles calculations based on many body perturbation theory
- (2013) Yuan Ping et al. CHEMICAL SOCIETY REVIEWS
- Parameterization of a reactive force field using a Monte Carlo algorithm
- (2013) E. Iype et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- ReaxFF Reactive Force Field Study of the Dissociation of Water on Titania Surfaces
- (2013) Muralikrishna Raju et al. Journal of Physical Chemistry C
- Chemical Dynamics of the First Proton-Coupled Electron Transfer of Water Oxidation on TiO2 Anatase
- (2013) Jia Chen et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Theoretical Investigation of the Activity of Cobalt Oxides for the Electrochemical Oxidation of Water
- (2013) Michal Bajdich et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Development of a ReaxFF Reactive Force Field for Titanium Dioxide/Water Systems
- (2013) Sung-Yup Kim et al. LANGMUIR
- Direct modeling of the electrochemistry in the three-phase boundary of solid oxide fuel cell anodes by density functional theory: a critical overview
- (2013) M. Shishkin et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Theory of multiple proton–electron transfer reactions and its implications for electrocatalysis
- (2013) Marc T. M. Koper Chemical Science
- The Artificial Leaf
- (2012) Daniel G. Nocera ACCOUNTS OF CHEMICAL RESEARCH
- The Catalyst Genome
- (2012) Jens K. Nørskov et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release
- (2012) Per E.M. Siegbahn BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- Nano-architecture and material designs for water splitting photoelectrodes
- (2012) Hao Ming Chen et al. CHEMICAL SOCIETY REVIEWS
- New concepts and modeling strategies to design and evaluate photo-electro-catalysts based on transition metal oxides
- (2012) Peilin Liao et al. CHEMICAL SOCIETY REVIEWS
- Photoelectrochemical cells for solar hydrogen production: current state of promising photoelectrodes, methods to improve their properties, and outlook
- (2012) Zhaosheng Li et al. Energy & Environmental Science
- Hole Transport in Nonstoichiometric and Doped Wüstite
- (2012) Maytal Caspary Toroker et al. Journal of Physical Chemistry C
- Simulating Linear Sweep Voltammetry from First-Principles: Application to Electrochemical Oxidation of Water on Pt(111) and Pt3Ni(111)
- (2012) Venkatasubramanian Viswanathan et al. Journal of Physical Chemistry C
- Band Gap Engineering of MnO via ZnO Alloying: A Potential New Visible-Light Photocatalyst
- (2012) Dalal K. Kanan et al. Journal of Physical Chemistry C
- Importance of Correlation in Determining Electrocatalytic Oxygen Evolution Activity on Cobalt Oxides
- (2012) Mónica García-Mota et al. Journal of Physical Chemistry C
- First Principles Tafel Kinetics for Resolving Key Parameters in Optimizing Oxygen Electrocatalytic Reduction Catalyst
- (2012) Guang-Feng Wei et al. Journal of Physical Chemistry C
- Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory
- (2012) Fenggong Wang et al. Journal of Physical Chemistry C
- Kinetic Monte Carlo Study of Ambipolar Lithium Ion and Electron–Polaron Diffusion into Nanostructured TiO2
- (2012) Jianguo Yu et al. Journal of Physical Chemistry Letters
- Water Oxidation on Pure and Doped Hematite (0001) Surfaces: Prediction of Co and Ni as Effective Dopants for Electrocatalysis
- (2012) Peilin Liao et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Artificial photosynthesis for solar water-splitting
- (2012) Yasuhiro Tachibana et al. Nature Photonics
- Solution of the Bethe-Salpeter equation without empty electronic states: Application to the absorption spectra of bulk systems
- (2012) Dario Rocca et al. PHYSICAL REVIEW B
- Structure and Activity of Photochemically Deposited “CoPi” Oxygen Evolving Catalyst on Titania
- (2012) Rony S. Khnayzer et al. ACS Catalysis
- Transition metal oxide alloys as potential solar energy conversion materials
- (2012) Maytal Caspary Toroker et al. Journal of Materials Chemistry A
- Universality in Oxygen Evolution Electrocatalysis on Oxide Surfaces
- (2011) Isabela C. Man et al. ChemCatChem
- Molecular dynamic simulation of aluminum–water reactions using the ReaxFF reactive force field
- (2011) Michael F. Russo et al. INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
- Hydroxylation Structure and Proton Transfer Reactivity at the Zinc Oxide−Water Interface
- (2011) David Raymand et al. Journal of Physical Chemistry C
- Particle Size, Shape and Activity for Photocatalysis on Titania Anatase Nanoparticles in Aqueous Surroundings
- (2011) Ye-Fei Li et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Electron Transport in Pure and Doped Hematite
- (2011) Peilin Liao et al. NANO LETTERS
- Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
- (2011) Álvaro Valdés et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Catalyzed Growth of Carbon Nanotube with Definable Chirality by Hybrid Molecular Dynamics−Force Biased Monte Carlo Simulations
- (2010) Erik C. Neyts et al. ACS Nano
- The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
- (2010) Holger Dau et al. ChemCatChem
- State-Space Modeling of Proton Exchange Membrane Fuel Cell
- (2010) Sachin V. Puranik et al. IEEE TRANSACTIONS ON ENERGY CONVERSION
- Development of a ReaxFF description of gold oxides and initial application to cold welding of partially oxidized gold surfaces
- (2010) Kaushik Joshi et al. JOURNAL OF MATERIALS CHEMISTRY
- Development of a Reactive Force Field for Iron−Oxyhydroxide Systems
- (2010) Masoud Aryanpour et al. JOURNAL OF PHYSICAL CHEMISTRY A
- Modeling the Electrochemical Hydrogen Oxidation and Evolution Reactions on the Basis of Density Functional Theory Calculations
- (2010) Egill Skúlason et al. Journal of Physical Chemistry C
- Photocatalytic Water Splitting: Recent Progress and Future Challenges
- (2010) Kazuhiko Maeda et al. Journal of Physical Chemistry Letters
- Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)
- (2010) Ya-Hui Fang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings
- (2010) Ye-Fei Li et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- First principles study of the photo-oxidation of water on tungsten trioxide (WO3)
- (2009) Á. Valdés et al. JOURNAL OF CHEMICAL PHYSICS
- The Properties of Water: Insights from Quantum Simulations†
- (2009) Francesco Paesani et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Towards the computational design of solid catalysts
- (2009) J. K. Nørskov et al. Nature Chemistry
- Ab initio study of oxygenreduction mechanism at Pt4cluster
- (2009) Ata Roudgar et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Design of Narrow-GapTiO2: A Passivated Codoping Approach for Enhanced Photoelectrochemical Activity
- (2009) Yanqin Gai et al. PHYSICAL REVIEW LETTERS
- Modeling the electrified solid–liquid interface
- (2008) Jan Rossmeisl et al. CHEMICAL PHYSICS LETTERS
- Quantum molecular dynamics study of water on TiO2(110) surface
- (2008) Wenhua Zhang et al. JOURNAL OF CHEMICAL PHYSICS
- Solar hydrogen production with nanostructured metal oxides
- (2008) Roel van de Krol et al. JOURNAL OF MATERIALS CHEMISTRY
- Oxidation and Photo-Oxidation of Water on TiO2 Surface
- (2008) Á. Valdés et al. Journal of Physical Chemistry C
- First-Principles Analysis of the Initial Electroreduction Steps of Oxygen over Pt(111)
- (2008) Michael J. Janik et al. JOURNAL OF THE ELECTROCHEMICAL SOCIETY
- Surface Pourbaix diagrams and oxygen reduction activity of Pt, Ag and Ni(111) surfaces studied by DFT
- (2008) Heine A. Hansen et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Kinetic Monte Carlo simulation of the Yttria Stabilized Zirconia (YSZ) fuel cell cathode
- (2008) K LAU et al. SOLID STATE IONICS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationPublish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn More