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。Theoretical modeling of electrode/electrolyte interface from first-principles periodic continuum solvation method
Ya-Hui Fang et al.
CATALYSIS TODAY (2013)
Double-Ended Surface Walking Method for Pathway Building and Transition State Location of Complex Reactions
Xiao-Jie Zhang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Catalytic Role of Minority Species and Minority Sites for Electrochemical Hydrogen Evolution on Metals: Surface Charging, Coverage, and Tafel Kinetics
Ya-Hui Fang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Dual reaction channels for photocatalytic oxidation of phenylmethanol on anatase
Ye-Fei Li et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2013)
Thermodynamic Oxidation and Reduction Potentials of Photocatalytic Semiconductors in Aqueous Solution
Shiyou Chen et al.
CHEMISTRY OF MATERIALS (2012)
Observation of Photocatalytic Dissociation of Water on Terminal Ti Sites of TiO2(110)-1 x 1 Surface
Shijing Tan et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Stepwise Photocatalytic Dissociation of Methanol and Water on TiO2(110)
Qing Guo et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2012)
Searching for active binary rutile oxide catalyst for water splitting from first principles
Dong Chen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
DFT plus U calculations of crystal lattice, electronic structure, and phase stability under pressure of TiO2 polymorphs
M. E. Arroyo-de Dompablo et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Photocatalytic Activities of Different Well-defined Single Crystal TiO2 Surfaces: Anatase versus Rutile
Amira Y. Ahmed et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
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
Claudia Gomes Silva et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2011)
Excitons at the (001) surface of anatase: Spatial behavior and optical signatures
Giacomo Giorgi et al.
PHYSICAL REVIEW B (2011)
A surface science perspective on TiO2 photocatalysis
Michael A. Henderson
SURFACE SCIENCE REPORTS (2011)
(Photo) electrochemical Methods for the Determination of the Band Edge Positions of TiO2-Based Nanomaterials
Radim Beranek
ADVANCES IN PHYSICAL CHEMISTRY (2011)
Acidity of the Aqueous Rutile TiO2(110) Surface from Density Functional Theory Based Molecular Dynamics
Jun Cheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Constrained Broyden Minimization Combined with the Dimer Method for Locating Transition State of Complex Reactions
Cheng Shang et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Auxiliary Density Matrix Methods for Hartree-Fock Exchange Calculations
Manuel Guidon et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2010)
Titania-water interactions: a review of theoretical studies
Chenghua Sun et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
Influence of Subsurface Defects on the Surface Reactivity of TiO2: Water on Anatase (101)
Ulrich Aschauer et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Cluster Study of the Photo-Oxidation of Water on Rutile Titanium Dioxide (TiO2)
A. Valdes et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Photocatalytic Water Splitting: Recent Progress and Future Challenges
Kazuhiko Maeda et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2010)
Mechanism and Tafel Lines of Electro-Oxidation of Water to Oxygen on RuO2(110)
Ya-Hui Fang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
Mechanism and Activity of Photocatalytic Oxygen Evolution on Titania Anatase in Aqueous Surroundings
Ye-Fei Li et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2010)
An orthophosphate semiconductor with photooxidation properties under visible-light irradiation
Zhiguo Yi et al.
NATURE MATERIALS (2010)
Aligning electronic energy levels at the TiO2/H2O interface
Jun Cheng et al.
PHYSICAL REVIEW B (2010)
Efficient Band Gap Prediction for Solids
M. K. Y. Chan et al.
PHYSICAL REVIEW LETTERS (2010)
Formic Acid Oxidation at Pt/H2O Interface from Periodic DFT Calculations Integrated with a Continuum Solvation Model
Hui-Fang Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Composition, structure, and stability of the rutile TiO2(110) surface: Oxygen depletion, hydroxylation, hydrogen migration, and water adsorption
Piotr M. Kowalski et al.
PHYSICAL REVIEW B (2009)
Importance of the relationship between surface phases and photocatalytic activity of TiO2
Jing Zhang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2008)
Synthesis and Li-Ion insertion properties of highly crystalline mesoporous rutile TiO2
Donghai Wang et al.
CHEMISTRY OF MATERIALS (2008)
Oxidation and photo-oxidation of water on TiO2 surface
A. Valdes et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
Mechanism of photocatalytic water splitting in TiO2.: Reaction of water with photoholes, importance of charge carrier dynamics, and evidence for four-hole chemistry
Junwang Tang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Comprehensive mechanism and structure-sensitivity of ethanol oxidation on platinum: New transition-state searching method for resolving the complex reaction network
Hui-Fang Wang et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2008)
Fractional charge perspective on the band gap in density-functional theory
Aron J. Cohen et al.
PHYSICAL REVIEW B (2008)
Localization and delocalization errors in density functional theory and implications for band-gap prediction
Paula Mori-Sanchez et al.
PHYSICAL REVIEW LETTERS (2008)
TiO2 photocatalysis and related surface phenomena
Akira Fujishima et al.
SURFACE SCIENCE REPORTS (2008)
First-principles study of the structures and energetics of stoichiometric brookite TiO2 surfaces
Xue-Qing Gong et al.
PHYSICAL REVIEW B (2007)
Mechanism of water photooxidation reaction at atomically flat TiO2 (rutile) (110) and (100) surfaces:: Dependence on solution pH
Akihito Imanishi et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2007)
Density functional theory analysis of the structural and electronic properties of TiO2 rutile and anatase polytypes:: Performances of different exchange-correlation functionals
Frederic Labat et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Long-range corrected density functional calculations of chemical reactions: Redetermination of parameter
Jong-Won Song et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Linear-scaling first-principles molecular dynamics with plane-waves accuracy
JL Fattebert et al.
PHYSICAL REVIEW B (2006)
Direct observation of reactive trapped holes in TiO2 undergoing photocatalytic oxidation of adsorbed alcohols:: Evaluation of the reaction rates and yields
Y Tamaki et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2006)
Adsorption bond length for H2O on TiO2(110):: A key parameter for theoretical understanding -: art. no. 226104
F Allegretti et al.
PHYSICAL REVIEW LETTERS (2005)
QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
J VandeVondele et al.
COMPUTER PHYSICS COMMUNICATIONS (2005)
Primary intermediates of oxygen photoevolution reaction on TiO2 (rutile) particles, revealed by in situ FTIR absorption and photoluminescence measurements
R Nakamura et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)
Reaction pathway and free energy barrier for defect-induced water dissociation on the (101) surface of TiO2-anatase
A Tilocca et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
First-principles molecular dynamics simulations in a continuum solvent
JL Fattebert et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2003)
Crystal faces of rutile and anatase TiO2 particles and their roles in photocatalytic reactions
T Ohno et al.
NEW JOURNAL OF CHEMISTRY (2002)
Numerical atomic orbitals for linear-scaling calculations -: art. no. 235111
J Junquera et al.
PHYSICAL REVIEW B (2001)
A natural shock-induced dense polymorph of rutile with α-PbO2 structure in the suevite from the Ries crater in Germany
A El Goresy et al.
EARTH AND PLANETARY SCIENCE LETTERS (2001)
Morphology of a TiO2 photocatalyst (Degussa, P-25) consisting of anatase and rutile crystalline phases
T Ohno et al.
JOURNAL OF CATALYSIS (2001)
Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory
WT Yang et al.
PHYSICAL REVIEW LETTERS (2000)