A density functional theory study of atomic steps on stoichiometric rutile TiO2(110)

Energy of Step Defects on the TiO2 Rutile (110) Surface: An ab initio DFT Methodology

(2013) Trevor P. Hardcastle et al.   Journal of Physical Chemistry C

Role of Steps in the Dissociative Adsorption of Water on RutileTiO2(110)

(2013) H. H. Kristoffersen et al.   PHYSICAL REVIEW LETTERS

Ethanol Diffusion on Rutile TiO2(110) Mediated by H Adatoms

(2012) Peipei Huo et al.   Journal of Physical Chemistry Letters

Effect of the TiO2 Reduction State on the Catalytic CO Oxidation on Deposited Size-Selected Pt Clusters

(2012) Simon Bonanni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Packing Defects into Ordered Structures: Strands onTiO2

(2012) R. Bechstein et al.   PHYSICAL REVIEW LETTERS

Reduced Step Edges on RutileTiO2(110)as Competing Defects to Oxygen Vacancies on the Terraces and Reactive Sites for Ethanol Dissociation

(2012) U. Martinez et al.   PHYSICAL REVIEW LETTERS

Systematic Study ofAu6toAu12Gold Clusters on MgO(100)FCenters Using Density-Functional Theory

(2012) Lasse B. Vilhelmsen et al.   PHYSICAL REVIEW LETTERS

Electronic Structure of Partially Reduced Rutile TiO2(110) Surface: Where Are the Unpaired Electrons Located?

(2011) Steeve Chrétien et al.   Journal of Physical Chemistry C

Distribution of Ti3+ Surface Sites in Reduced TiO2

(2011) N. Aaron Deskins et al.   Journal of Physical Chemistry C

Steps on rutile TiO2(110): Active sites for water and methanol dissociation

(2011) Umberto Martinez et al.   PHYSICAL REVIEW B

A surface science perspective on TiO2 photocatalysis

(2011) Michael A. Henderson   SURFACE SCIENCE REPORTS

DFT+U study of defects in bulk rutile TiO2

(2010) Jess Stausholm-Møller et al.   JOURNAL OF CHEMICAL PHYSICS

Water Interactions with Terminal Hydroxyls on TiO2(110)

(2010) Yingge Du et al.   Journal of Physical Chemistry C

Intrinsic n-type Defect Formation in TiO2: A Comparison of Rutile and Anatase from GGA+U Calculations

(2010) Benjamin J. Morgan et al.   Journal of Physical Chemistry C

Electronic structure calculations with GPAW: a real-space implementation of the projector augmented-wave method

(2010) J Enkovaara et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Formation of O adatom pairs and charge transfer upon O2 dissociation on reduced TiO2(110)

(2010) Yingge Du et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

Hydrogen Bonding Controls the Dynamics of Catechol Adsorbed on a TiO2(110) Surface

(2010) S.-C. Li et al.   SCIENCE

Dissociative and molecular oxygen chemisorption channels on reduced rutile TiO2(110): An STM and TPD study

(2010) Estephania Lira et al.   SURFACE SCIENCE

Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO2

(2009) Emanuele Finazzi et al.   Journal of Physical Chemistry C

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

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

New Directions for Atomic Steps: Step Alignment by Grazing Incident Ion Beams onTiO2(110)

(2009) Tim Luttrell et al.   PHYSICAL REVIEW LETTERS

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

Anatase TiO2 single crystals with a large percentage of reactive facets

(2008) Hua Gui Yang et al.   NATURE

Electronic structure of point defects in controlled self-doping of theTiO2(110) surface: Combined photoemission spectroscopy and density functional theory study

(2008) Michael Nolan et al.   PHYSICAL REVIEW B

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

The Role of Interstitial Sites in the Ti3d Defect State in the Band Gap of Titania

(2008) S. Wendt et al.   SCIENCE