Mechanism and active site of photocatalytic water splitting on titania in aqueous surroundings

Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions

(2013) Xiao-Jie Zhang et al.   Journal of Chemical Theory and Computation

Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics

(2013) Ya-Hui Fang et al.   Journal of Physical Chemistry C

Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method

(2012) Ya-Hui Fang et al.   CATALYSIS TODAY

Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution

(2012) Shiyou Chen et al.   CHEMISTRY OF MATERIALS

Observation of Photocatalytic Dissociation of Water on Terminal Ti Sites of TiO2(110)-1 × 1 Surface

(2012) Shijing Tan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stepwise Photocatalytic Dissociation of Methanol and Water on TiO2(110)

(2012) Qing Guo et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Searching for active binary rutile oxide catalyst for water splitting from first principles

(2012) Dong Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase

(2012) Ye-Fei Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

DFT+U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs

(2011) M. E. Arroyo-de Dompablo et al.   JOURNAL OF CHEMICAL PHYSICS

Photocatalytic Activities of Different Well-defined Single Crystal TiO2 Surfaces: Anatase versus Rutile

(2011) Amira Y. Ahmed et al.   Journal of Physical Chemistry Letters

Excitons at the (001) surface of anatase: Spatial behavior and optical signatures

(2011) Giacomo Giorgi et al.   PHYSICAL REVIEW B

A surface science perspective on TiO2 photocatalysis

(2011) Michael A. Henderson   SURFACE SCIENCE REPORTS

Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics

(2010) Jun Cheng et al.   Journal of Chemical Theory and Computation

Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions

(2010) Cheng Shang et al.   Journal of Chemical Theory and Computation

Auxiliary Density Matrix Methods for Hartree−Fock Exchange Calculations

(2010) Manuel Guidon et al.   Journal of Chemical Theory and Computation

Titania-water interactions: a review of theoretical studies

(2010) Chenghua Sun et al.   JOURNAL OF MATERIALS CHEMISTRY

Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)

(2010) Á. Valdés 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

Influence of Excitation Wavelength (UV or Visible Light) on the Photocatalytic Activity of Titania Containing Gold Nanoparticles for the Generation of Hydrogen or Oxygen from Water

(2010) Cláudia Gomes Silva et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

An orthophosphate semiconductor with photooxidation properties under visible-light irradiation

(2010) Zhiguo Yi et al.   NATURE MATERIALS

Aligning electronic energy levels at theTiO2/H2Ointerface

(2010) Jun Cheng et al.   PHYSICAL REVIEW B

Efficient Band Gap Prediction for Solids

(2010) M. K. Y. Chan et al.   PHYSICAL REVIEW LETTERS

Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)

(2009) Ulrich Aschauer et al.   Journal of Physical Chemistry C

Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model

(2009) Hui-Fang Wang et al.   Journal of Physical Chemistry C

Composition, structure, and stability of the rutileTiO2(110)surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption

(2009) Piotr M. Kowalski et al.   PHYSICAL REVIEW B

Importance of the Relationship between Surface Phases and Photocatalytic Activity of TiO2

(2008) Jing Zhang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Synthesis and Li-Ion Insertion Properties of Highly Crystalline Mesoporous Rutile TiO2

(2008) Donghai Wang et al.   CHEMISTRY OF MATERIALS

Oxidation and Photo-Oxidation of Water on TiO2 Surface

(2008) Á. Valdés et al.   Journal of Physical Chemistry C

Mechanism of Photocatalytic Water Splitting in TiO2. Reaction of Water with Photoholes, Importance of Charge Carrier Dynamics, and Evidence for Four-Hole Chemistry

(2008) Junwang Tang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Comprehensive Mechanism and Structure-Sensitivity of Ethanol Oxidation on Platinum: New Transition-State Searching Method for Resolving the Complex Reaction Network

(2008) Hui-Fang Wang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Fractional charge perspective on the band gap in density-functional theory

(2008) Aron J. Cohen et al.   PHYSICAL REVIEW B

Localization and Delocalization Errors in Density Functional Theory and Implications for Band-Gap Prediction

(2008) Paula Mori-Sánchez et al.   PHYSICAL REVIEW LETTERS

TiO2 photocatalysis and related surface phenomena

(2008) A FUJISHIMA et al.   SURFACE SCIENCE REPORTS