Charge Carriers Cascade in a Ternary TiO 2 /TiO 2 /ZnS Heterojunction: A DFT Study

Role of Heterojunction in Charge Carrier Separation in Coexposed Anatase (001)–(101) Surfaces

(2019) Giovanni Di Liberto et al.   Journal of Physical Chemistry Letters

CO2 Photoreduction via Quantum Tunneling: Thin TiO2-Coated GaP with Coherent Interface To Achieve Electron Tunneling

(2019) Li-Fen Li et al.   ACS Catalysis

Theoretical treatment of semiconductor heterojunctions for photocatalysis: the WO3/BiVO4 interface

(2019) Giovanni Di Liberto et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Introducing catalysis in photocatalysis: What can be understood from surface science studies of alcohol photoreforming on TiO2

(2019) Constantin Walenta et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Formic Acid Photoreforming for Hydrogen Production on Shape-Controlled Anatase TiO2 Nanoparticles: Assessment of the Role of Fluorides, {101}/{001} Surfaces Ratio, and Platinization

(2019) Francesco Pellegrino et al.   ACS Catalysis

Band Gap of 3D Metal Oxides and Quasi-2D Materials from Hybrid Density Functional Theory: Are Dielectric-Dependent Functionals Superior?

(2019) Tilak Das et al.   Journal of Chemical Theory and Computation

Accurate and efficient band-offset calculations from density functional theory

(2018) L. Weston et al.   COMPUTATIONAL MATERIALS SCIENCE

Enhanced photocatalytic property of hybrid graphitic C3N4 and graphitic ZnO nanocomposite: the effects of interface and doping

(2018) Jie Cui et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Photoinduced Charge-Transfer Dynamics in WO3/BiVO4 Photoanodes Probed through Midinfrared Transient Absorption Spectroscopy

(2018) Ivan Grigioni et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Constructing a Novel n–p–n Dual Heterojunction between Anatase TiO2 Nanosheets with Coexposed {101}, {001} Facets and Porous ZnS for Enhancing Photocatalytic Activity

(2017) Jun Zhang et al.   Journal of Physical Chemistry C

Atomistic Explanation for Interlayer Charge Transfer in Metal–Semiconductor Nanocomposites: The Case of Silver and Anatase

(2017) Giovanni Di Liberto et al.   Journal of Physical Chemistry Letters

Size-Dependent Level Alignment between Rutile and Anatase TiO2 Nanoparticles: Implications for Photocatalysis

(2017) Kyoung Chul Ko et al.   Journal of Physical Chemistry Letters

Directly Probing Charge Separation at Interface of TiO2 Phase Junction

(2017) Yuying Gao et al.   Journal of Physical Chemistry Letters

Accuracy of dielectric-dependent hybrid functionals in the prediction of optoelectronic properties of metal oxide semiconductors: a comprehensive comparison with many-body GW and experiments

(2017) M Gerosa et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Using Density Functional Theory to Model Realistic TiO2 Nanoparticles, Their Photoactivation and Interaction with Water

(2017) Daniele Selli et al.   Catalysts

Wavelength-Dependent Ultrafast Charge Carrier Separation in the WO3/BiVO4 Coupled System

(2017) Ivan Grigioni et al.   ACS Energy Letters

N-Doped TiO2 Nanobelts with Coexposed (001) and (101) Facets and Their Highly Efficient Visible-Light-Driven Photocatalytic Hydrogen Production

(2016) Shuchao Sun et al.   ACS Applied Materials & Interfaces

Surface heterojunction between (001) and (101) facets of ultrafine anatase TiO 2 nanocrystals for highly efficient photoreduction CO 2 to CH 4

(2016) Yuhui Cao et al.   APPLIED CATALYSIS B-ENVIRONMENTAL

TiO2–ZnS Cascade Electron Transport Layer for Efficient Formamidinium Tin Iodide Perovskite Solar Cells

(2016) Weijun Ke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Engineering Coexposed {001} and {101} Facets in Oxygen-Deficient TiO2 Nanocrystals for Enhanced CO2 Photoreduction under Visible Light

(2016) Lianjun Liu et al.   ACS Catalysis

Band Edge Engineering in BiVO4/TiO2 Heterostructure: Enhanced Photoelectrochemical Performance through Improved Charge Transfer

(2016) Aadesh P. Singh et al.   ACS Catalysis

Visible-light driven heterojunction photocatalysts for water splitting – a critical review

(2015) Savio J. A. Moniz et al.   Energy & Environmental Science

Prediction Uncertainty of Density Functional Approximations for Properties of Crystals with Cubic Symmetry

(2015) Pascal Pernot et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics of Photogenerated Charge Carriers in WO3/BiVO4 Heterojunction Photoanodes

(2015) Ivan Grigioni et al.   Journal of Physical Chemistry C

Resolving the Controversy about the Band Alignment between Rutile and Anatase: The Role of OH–/H+ Adsorption

(2015) Jolla Kullgren et al.   Journal of Physical Chemistry C

Effect of Post-Synthesis Treatments on the Properties of ZnS Nanoparticles: An Experimental and Computational Study

(2015) Elena Balantseva et al.   Oil & Gas Science and Technology-Revue d IFP Energies nouvelles

Electronic structure and phase stability of oxide semiconductors: Performance of dielectric-dependent hybrid functional DFT, benchmarked againstGWband structure calculations and experiments

(2015) Matteo Gerosa et al.   PHYSICAL REVIEW B

Spectroscopic Properties of Doped and Defective Semiconducting Oxides from Hybrid Density Functional Calculations

(2014) Cristiana Di Valentin et al.   ACCOUNTS OF CHEMICAL RESEARCH

Origin of High Photocatalytic Properties in the Mixed-Phase TiO2: A First-Principles Theoretical Study

(2014) Ming-Gang Ju et al.   ACS Applied Materials & Interfaces

Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials

(2014) Filippo De Angelis et al.   CHEMICAL REVIEWS

Semiconductor heterojunction photocatalysts: design, construction, and photocatalytic performances

(2014) Huanli Wang et al.   CHEMICAL SOCIETY REVIEWS

CRYSTAL14: A program for theab initioinvestigation of crystalline solids

(2014) Roberto Dovesi et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

CO2 Capture by TiO2 Anatase Surfaces: A Combined DFT and FTIR Study

(2014) Lorenzo Mino et al.   Journal of Physical Chemistry C

Unraveling the Cooperative Mechanism of Visible-Light Absorption in Bulk N,Nb Codoped TiO2 Powders of Nanomaterials

(2014) Chiara Marchiori et al.   Journal of Physical Chemistry C

Surface Properties of ZnS Nanoparticles: A Combined DFT and Experimental Study

(2014) Elena Balantseva et al.   Journal of Physical Chemistry C

Enhanced Photocatalytic CO2-Reduction Activity of Anatase TiO2 by Coexposed {001} and {101} Facets

(2014) Jiaguo Yu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Self-consistent hybrid functional for condensed systems

(2014) Jonathan H. Skone et al.   PHYSICAL REVIEW B

Zinc Oxide—From Synthesis to Application: A Review

(2014) Agnieszka Kołodziejczak-Radzimska et al.   Materials

Band alignment of rutile and anatase TiO2

(2013) David O. Scanlon et al.   NATURE MATERIALS

First principles calculations of the band offset at SrTiO3−TiO2 interfaces

(2012) Nunzio Roberto D'Amico et al.   APPLIED PHYSICS LETTERS

Electronic Structure of F-Doped Bulk Rutile, Anatase, and Brookite Polymorphs of TiO2

(2012) Sergio Tosoni et al.   Journal of Physical Chemistry C

Modeling with Hybrid Density Functional Theory the Electronic Band Alignment at the Zinc Oxide–Anatase Interface

(2012) José C. Conesa   Journal of Physical Chemistry C

TiO2/(CdS, CdSe, CdSeS) Nanorod Heterostructures and Photoelectrochemical Properties

(2012) Jingshan Luo et al.   Journal of Physical Chemistry C

Photo-induced Charge Separation across the Graphene–TiO2 Interface Is Faster than Energy Losses: A Time-Domain ab Initio Analysis

(2012) Run Long et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

A New Type of Strong Metal–Support Interaction and the Production of H2 through the Transformation of Water on Pt/CeO2(111) and Pt/CeOx/TiO2(110) Catalysts

(2012) Albert Bruix et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Theoretical Study of Adsorption of Ag Clusters on the Anatase TiO2(100) Surface

(2011) Aliaksei S. Mazheika et al.   Journal of Physical Chemistry C

CO Adsorption on Anatase Nanocrystals: A Combined Experimental and Periodic DFT Study

(2011) Lorenzo Mino et al.   Journal of Physical Chemistry C

Bulk and Surface Polarons in Photoexcited Anatase TiO2

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

Transition levels of defect centers in ZnO by hybrid functionals and localized basis set approach

(2010) Federico Gallino et al.   JOURNAL OF CHEMICAL PHYSICS

Hydrogen Production by Photocatalytic Water Splitting over Pt/TiO2 Nanosheets with Exposed (001) Facets

(2010) Jiaguo Yu et al.   Journal of Physical Chemistry C

Tailored TiO2−SrTiO3 Heterostructure Nanotube Arrays for Improved Photoelectrochemical Performance

(2009) Jun Zhang et al.   ACS Nano

TiO2-Graphene Nanocomposites. UV-Assisted Photocatalytic Reduction of Graphene Oxide

(2008) Graeme Williams et al.   ACS Nano

Heterogeneous photocatalyst materials for water splitting

(2008) Akihiko Kudo et al.   CHEMICAL SOCIETY REVIEWS

Photoluminescent properties of ZnS:Mn nanoparticles with in-built surfactant

(2008) Zinki Jindal et al.   JOURNAL OF MATERIALS SCIENCE

TiO2 photocatalysis and related surface phenomena

(2008) A FUJISHIMA et al.   SURFACE SCIENCE REPORTS

Visible-light photocatalytic activity of TiO2/ZnS nanocomposites prepared by homogeneous hydrolysis

(2007) Václav Štengl et al.   MICROPOROUS AND MESOPOROUS MATERIALS