Ideal, defective, and gold-promoted rutile TiO2(110) surfaces interacting with CO, H2, and H2O: Structures, energies, thermodynamics, and dynamics from PBE+U

Titania-water interactions: a review of theoretical studies

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

Deep versus Shallow Behavior of Intrinsic Defects in Rutile and Anatase TiO2 Polymorphs

(2010) Giuseppe Mattioli et al.   Journal of Physical Chemistry C

Experimental evidence for mixed dissociative and molecular adsorption of water on a rutileTiO2(110)surface without oxygen vacancies

(2010) L. E. Walle et al.   PHYSICAL REVIEW B

Structure and dynamics of liquid water on rutileTiO2(110)

(2010) Li-Min Liu et al.   PHYSICAL REVIEW B

Charge Localization Dynamics Induced by Oxygen Vacancies on theTiO2(110)Surface

(2010) Piotr M. Kowalski et al.   PHYSICAL REVIEW LETTERS

Electron traps and their effect on the surface chemistry of TiO2(110)

(2010) A. C. Papageorgiou et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Thermally-driven processes on rutile TiO2(110)-(1×1): A direct view at the atomic scale

(2010) Zdenek Dohnálek et al.   PROGRESS IN SURFACE SCIENCE

Formation of weakly bound, ordered adlayers of CO on rutile TiO2(110): A combined experimental and theoretical study

(2009) M. Kunat et al.   JOURNAL OF CHEMICAL PHYSICS

A Density Functional Theory + U Study of Oxygen Vacancy Formation at the (110), (100), (101), and (001) Surfaces of Rutile TiO2

(2009) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)

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

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Reaction Mechanisms for the CO Oxidation on Au/CeO2Catalysts: Activity of Substitutional Au3+/Au+Cations and Deactivation of Supported Au+Adatoms

(2009) Matteo Farnesi Camellone et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

What Are the Adsorption Sites for CO on the Reduced TiO2(110)-1 × 1 Surface?

(2009) Yan Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure and stability of Au rods onTiO2(110)surfaces by first-principles calculations

(2009) Hongqing Shi et al.   PHYSICAL REVIEW B

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

Properties of hydrogen and hydrogen–vacancy complexes in the rutile phase of titanium dioxide

(2009) F. Filippone et al.   PHYSICAL REVIEW B

Atomic-scale surface science phenomena studied by scanning tunneling microscopy

(2009) F. Besenbacher et al.   SURFACE SCIENCE

Diffusion versus Desorption: Complex Behavior of H Atoms on an Oxide Surface

(2008) X.-L. Yin et al.   CHEMPHYSCHEM

Structure of gold atoms on stoichiometric and defective ceria surfaces

(2008) Changjun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Modeling doped and defective oxides in catalysis with density functional theory methods: Room for improvements

(2008) Gianfranco Pacchioni   JOURNAL OF CHEMICAL PHYSICS

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

Au ↔ N Synergy and N-Doping of Metal Oxide-Based Photocatalysts

(2008) Jesús Graciani et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Effect of on-site Coulomb repulsion termUon the band-gap states of the reduced rutile (110)TiO2surface

(2008) Carmen J. Calzado et al.   PHYSICAL REVIEW B

Au on (111) and (110) surfaces of CeO2: A density-functional theory study

(2008) Ying Chen et al.   SURFACE SCIENCE