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Presence of Gap States at Cu/TiO<sub>2</sub>Anatase Surfaces: Consequences for the Photocatalytic Activity

https://doi.org/10.1021/acs.jpcc.5b00846
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Electronic Structure of Defect States in Hydroxylated and Reduced Rutile<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>110</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>Surfaces
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A DFT+U description of oxygen vacancies at the TiO2 rutile (110) surface
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Ideal, defective, and gold-promoted rutile TiO<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>(110) surfaces interacting with CO, H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>, and H<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mrow/><mml:mn>2</mml:mn></mml:msub></mml:math>O: Structures, energies, thermodynamics, and dynamics from PBE<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:mo>+</mml:mo><mml:mi>U</mml:mi></mml:mrow></mml:math>
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Excess electron states in reduced bulk anatase TiO2: Comparison of standard GGA, GGA+U, and hybrid DFT calculations
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Electron transport via polaron hopping in bulk <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:mi mathvariant="normal">Ti</mml:mi> <mml:msub> <mml:mi mathvariant="normal">O</mml:mi> <mml:mn>2</mml:mn> </mml:msub> </mml:mrow> </mml:math> : A density functional theory characterization
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Bipolaron Formation Induced by Oxygen Vacancy at Rutile TiO<sub>2</sub>(110) Surfaces
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Nature of Ti Interstitials in Reduced Bulk Anatase and Rutile TiO<sub>2</sub>
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Localized Electronic States from Surface Hydroxyls and Polarons in TiO<sub>2</sub>(110)
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Phase-Dependent Photocatalytic Ability of TiO<sub>2</sub>: A First-Principles Study
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Hybrid functional studies of the oxygen vacancy in <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:msub> <mml:mrow> <mml:mtext>TiO</mml:mtext> </mml:mrow> <mml:mn>2</mml:mn> </mml:msub> </mml:mrow> </mml:math>
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Polarons and oxygen vacancies at the surface of anatase TiO<sub>2</sub>
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Charge Localization Dynamics Induced by Oxygen Vacancies on the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:msub><mml:mi>TiO</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo stretchy="false">(</mml:mo><mml:mn>110</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>Surface
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Origin of the anatase to rutile conversion of metal-doped<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
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Soft self-consistent pseudopotentials in a generalized eigenvalue formalism
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Electron-energy-loss spectra and the structural stability of nickel oxide:  An LSDA+U study
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Linear response approach to the calculation of the effective interaction parameters in the <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"> <mml:mrow> <mml:mi>LDA</mml:mi> <mml:mo>+</mml:mo> <mml:mi mathvariant="normal">U</mml:mi> </mml:mrow> </mml:math> method
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Effect of Cr substitution on the electronic structure of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CuAl</mml:mtext></mml:mrow><mml:mrow><mml:mn>1</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub><mml:msub><mml:mrow><mml:mtext>Cr</mml:mtext></mml:mrow><mml:mi>x</mml:mi></mml:msub><mml:msub><mml:mtext>O</mml:mtext><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>
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Surface and subsurface oxygen vacancies in anatase<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>TiO</mml:mtext></mml:mrow><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>and differences with rutile
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The adsorption of glucose at the surface of anatase: A computational study
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Nucleation and Growth of Palladium Clusters on Anatase TiO<sub>2</sub>(101) Surface: A First Principle Study
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Pd <sub>n</sub> Ag <sub>(4−n)</sub> and Pd <sub>n</sub> Pt <sub>(4−n)</sub> clusters on MgO (100): a density functional surface genetic algorithm investigation
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A lithium peroxide precursor on the α-MnO <sub>2</sub> (100) surface
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Observation of Two-Dimensional Phases Associated with Defect States on the Surface of Ti<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">O</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>
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