A computational study of the competing reaction mechanisms of the photo-catalytic reduction of CO2 on anatase(101)

Theoretical Study on the Mechanism of Photoreduction of CO2 to CH4 on the Anatase TiO2(101) Surface

(2016) Yongfei Ji et al.   ACS Catalysis

Steering charge kinetics in photocatalysis: intersection of materials syntheses, characterization techniques and theoretical simulations

(2015) Song Bai et al.   CHEMICAL SOCIETY REVIEWS

Adsorption and Reactions of O2 on Anatase TiO2

(2014) Ye-Fei Li 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

A critical review of CO2 photoconversion: Catalysts and reactors

(2014) Kimfung Li et al.   CATALYSIS TODAY

Proton-Coupled Electron Transfer in Molecular Electrocatalysis: Theoretical Methods and Design Principles

(2014) Brian H. Solis et al.   INORGANIC CHEMISTRY

Reaction of atomic hydrogen with formic acid

(2014) Qian Cao et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photocatalytic Reduction of CO2on TiO2and Other Semiconductors

(2013) Severin N. Habisreutinger et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Theoretical Insights into Photoinduced Charge Transfer and Catalysis at Oxide Interfaces

(2013) Alexey V. Akimov et al.   CHEMICAL REVIEWS

Computational Approaches to the Chemical Conversion of Carbon Dioxide

(2013) Daojian Cheng et al.   ChemSusChem

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

Computational screening of dopants for photocatalytic two-electron reduction of CO2 on anatase (101) surfaces

(2012) Haiying He et al.   Energy & Environmental Science

Heteroatom-Transfer Coupled Photoreduction and Carbon Dioxide Fixation on Metal Oxides

(2012) Ilya A. Shkrob et al.   Journal of Physical Chemistry C

Photoredox Reactions and the Catalytic Cycle for Carbon Dioxide Fixation and Methanogenesis on Metal Oxides

(2012) Ilya A. Shkrob et al.   Journal of Physical Chemistry C

Progress in Heterogeneous Photocatalysis: From Classical Radical Chemistry to Engineering Nanomaterials and Solar Reactors

(2012) Wey Yang Teoh et al.   Journal of Physical Chemistry Letters

Manipulation of Charge Transfer Across Semiconductor Interface. A Criterion That Cannot Be Ignored in Photocatalyst Design

(2012) Prashant V. Kamat   Journal of Physical Chemistry Letters

Hydrogen interaction with the anatase TiO2(101) surface

(2012) Ulrich Aschauer et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Photocatalytic CO2 Reduction with H2O on TiO2 Nanocrystals: Comparison of Anatase, Rutile, and Brookite Polymorphs and Exploration of Surface Chemistry

(2012) Lianjun Liu et al.   ACS Catalysis

Constrained Density Functional Theory

(2011) Benjamin Kaduk et al.   CHEMICAL REVIEWS

Formaldehyde on TiO2 anatase (101): A DFT study

(2011) Huazhong Liu et al.   COMPUTATIONAL MATERIALS SCIENCE

CO2 adsorption on TiO2(101) anatase: A dispersion-corrected density functional theory study

(2011) Dan C. Sorescu et al.   JOURNAL OF CHEMICAL PHYSICS

Density Functional Theory Study of Methyl Iodide Adsorption and Dissociation on Clean and K-Promoted β-Mo2C Surfaces

(2011) M. E. Pronsato et al.   Journal of Physical Chemistry C

Dynamics of Interfacial Charge Transfer to Formic Acid, Formaldehyde, and Methanol on the Surface of TiO2 Nanoparticles and Its Role in Methane Production

(2011) Nada M. Dimitrijevic et al.   Journal of Physical Chemistry C

Hydrogen Adsorption and Diffusion on the Anatase TiO2(101) Surface: A First-Principles Investigation

(2011) Mazharul M. Islam et al.   Journal of Physical Chemistry C

Identification of the Active Species in Photochemical Hole Scavenging Reactions of Methanol on TiO2

(2011) Mingmin Shen et al.   Journal of Physical Chemistry Letters

Role of Water and Carbonates in Photocatalytic Transformation of CO2to CH4on Titania

(2011) Nada M. Dimitrijevic et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A surface science perspective on TiO2 photocatalysis

(2011) Michael A. Henderson   SURFACE SCIENCE REPORTS

Theory of Coupled Electron and Proton Transfer Reactions

(2010) Sharon Hammes-Schiffer et al.   CHEMICAL REVIEWS

Identifying reaction intermediates and catalytic active sites through in situ characterization techniques

(2010) Andrew J. Foster et al.   CHEMICAL SOCIETY REVIEWS

How copper catalyzes the electroreduction of carbon dioxide into hydrocarbon fuels

(2010) Andrew A. Peterson et al.   Energy & Environmental Science

Electronic Structure of TiO2 Surfaces and Effect of Molecular Adsorbates Using Different DFT Implementations

(2010) Natalia Martsinovich et al.   Journal of Physical Chemistry C

Photocatalytic Water Oxidation at the GaN (101̅0)−Water Interface

(2010) Xiao Shen et al.   Journal of Physical Chemistry C

What to Do with CO2

(2010) Edward J. Maginn   Journal of Physical Chemistry Letters

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

Artificial Photosynthesis over Crystalline TiO2-Based Catalysts: Fact or Fiction?

(2010) Chieh-Chao Yang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The teraton challenge. A review of fixation and transformation of carbon dioxide

(2009) Mette Mikkelsen et al.   Energy & Environmental Science

Quantum Mechanical Modeling of CO2Interactions with Irradiated Stoichiometric and Oxygen-Deficient Anatase TiO2Surfaces: Implications for the Photocatalytic Reduction of CO2

(2009) Venkata Pradeep Indrakanti et al.   ENERGY & FUELS

Reduced and n-Type Doped TiO2: Nature of Ti3+ Species

(2009) Cristiana Di Valentin et al.   Journal of Physical Chemistry C

Towards the computational design of solid catalysts

(2009) J. K. Nørskov et al.   Nature Chemistry

Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations

(2008) Emanuele Finazzi et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Formulation of Nonadiabatic Electrochemical Proton-Coupled Electron Transfer at Metal−Solution Interfaces

(2008) Charulatha Venkataraman et al.   Journal of Physical Chemistry C

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

Capture of hydroxymethylene and its fast disappearance through tunnelling

(2008) Peter R. Schreiner et al.   NATURE