Identifying the distinct features of geometric structures for hole trapping to generate radicals on rutile TiO2(110) in photooxidation using density functional theory calculations with hybrid functional

Activity and coke formation of nickel and nickel carbide in dry reforming: A deactivation scheme from density functional theory

(2014) Ziyun Wang et al.   JOURNAL OF CATALYSIS

Identifying Trapped Electronic Holes at the Aqueous TiO2 Interface

(2014) Jun Cheng et al.   Journal of Physical Chemistry C

Cover Picture: Recoding the Genetic Code with Selenocysteine (Angew. Chem. Int. Ed. 1/2014)

(2013) Markus J. Bröcker et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Absorption Spectra of Trapped Holes in Anatase TiO2

(2013) Paweł Zawadzki   Journal of Physical Chemistry C

GGA+U Study on the Mechanism of Photodecomposition of Water Adsorbed on Rutile TiO2(110) Surface: Free vs Trapped Hole

(2013) Yongfei Ji et al.   Journal of Physical Chemistry C

Identifying the trend of reactivity for sp2 materials: an electron delocalization model from first principles calculations

(2013) Ziyun Wang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Highly Electrocatalytic Activity of RuO2Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells

(2013) Yu Hou et al.   Small

Rational screening low-cost counter electrodes for dye-sensitized solar cells

(2013) Yu Hou et al.   Nature Communications

Facet-Dependent Catalytic Activity of Platinum Nanocrystals for Triiodide Reduction in Dye-Sensitized Solar Cells

(2013) Bo Zhang et al.   Scientific Reports

Ceria Foam with Atomically Thin Single-Crystal Walls

(2012) Jun Xing et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Hole Localization and Thermochemistry of Oxidative Dehydrogenation of Aqueous Rutile TiO2(110)

(2012) Jun Cheng et al.   ChemCatChem

Oxidative trends of TiO2—hole trapping at anatase and rutile surfaces

(2012) Paweł Zawadzki et al.   Energy & Environmental Science

Impact of Ge4+Ion as Structural Dopant of Ti4+in Anatase: Crystallographic Translation, Photocatalytic Behavior, and Efficiency under UV and VIS Irradiation

(2012) Václav Štengl et al.   Journal of Nanomaterials

Hole Trapping at Surfaces of m-ZrO2 and m-HfO2 Nanocrystals

(2012) Matthew J. Wolf et al.   Journal of Physical Chemistry C

Location of Trapped Hole on Rutile-TiO2(110) Surface and Its Role in Water Oxidation

(2012) Yongfei Ji et al.   Journal of Physical Chemistry C

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

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

Electronic hole localization in rutile and anatase TiO2 – Self-interaction correction in Δ-SCF DFT

(2011) Paweł Zawadzki et al.   CHEMICAL PHYSICS LETTERS

Bulk and Surface Polarons in Photoexcited Anatase TiO2

(2011) Cristiana Di Valentin et al.   Journal of Physical Chemistry Letters

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

(2011) Amira Y. Ahmed et al.   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

Hybrid functional studies of the oxygen vacancy inTiO2

(2010) A. Janotti et al.   PHYSICAL REVIEW B

Mechanisms of water photooxidation at n-TiO2 rutile single crystal oriented electrodes under UV illumination in competition with photocorrosion

(2010) Pedro Salvador   PROGRESS IN SURFACE SCIENCE

Maximizing the Localized Relaxation: The Origin of the Outstanding Oxygen Storage Capacity of κ-Ce2Zr2O8

(2009) Hai-Feng Wang et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory

(2009) N. Aaron Deskins et al.   Journal of Physical Chemistry C

Direct Detection of OH Radicals and Indirect Detection of H2O2 Molecules in the Gas Phase near a TiO2 Photocatalyst Using LIF

(2008) Guillaume Vincent 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