Related references
Note: Only part of the references are listed.Descriptors for Electron and Hole Charge Carriers in Metal Oxides
Daniel W. Davies et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2020)
Role of Zirconia in Indium Oxide-Catalyzed CO2 Hydrogenation to Methanol
Matthias S. Frei et al.
ACS CATALYSIS (2020)
Embracing the Complexity of Catalytic Structures: A Viewpoint on the Synthesis of Nonstoichiometric Mixed Metal Oxides for Catalysis
Juliana S. A. Carneiro et al.
ACS CATALYSIS (2020)
Magneli-Phases in Anatase Strongly Promote Cocatalyst-Free Photocatalytic Hydrogen Evolution
Maximilian Domaschke et al.
ACS CATALYSIS (2019)
Phase Stability Diagrams of Group 6 Magneli Oxides and Their Implications for Photon-Assisted Applications
Yun-Jae Lee et al.
CHEMISTRY OF MATERIALS (2019)
Atomic-scale engineering of indium oxide promotion by palladium for methanol production via CO2 hydrogenation
Matthias S. Frei et al.
NATURE COMMUNICATIONS (2019)
Mechanistic Insights into the Ceria-Catalyzed Synthesis of Carbamates as Polyurethane Precursors
Begona Puertolas et al.
ACS CATALYSIS (2019)
High-throughput computational discovery of In2Mn2O7 as a high Curie temperature ferromagnetic semiconductor for spintronics
Wei Chen et al.
NPJ COMPUTATIONAL MATERIALS (2019)
Mechanistic Insights into Defect-Assisted Carrier Transport in Bismuth Vanadate Photoanodes
Wenrui Zhang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2019)
Dynamic charge and oxidation state of Pt/CeO2 single-atom catalysts
Nathan Daelman et al.
NATURE MATERIALS (2019)
BiVO4 Surface Reduction upon Water Exposure
Yannick Hermans et al.
ACS ENERGY LETTERS (2019)
Charge Transport in Alkali-Metal Superoxides: A Systematic First-Principles Study
Nicolai Rask Mathiesen et al.
CHEMISTRY OF MATERIALS (2019)
Versatile Nature of Oxygen Vacancies in Bismuth Vanadate Bulk and (001) Surface
Franziska Simone Hegner et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2019)
Impact of Oxygen Vacancy Occupancy on Charge Carrier Dynamics in BiVO4 Photoanodes
Shababa Selim et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2019)
High-surface-area corundum by mechanochemically induced phase transformation of boehmite
Amol P. Amrute et al.
SCIENCE (2019)
Order emerging from disorder
Nita Dragoe et al.
SCIENCE (2019)
In situ observation of picosecond polaron self-localisation in α-Fe2O3 photoelectrochemical cells
Ernest Pastor et al.
NATURE COMMUNICATIONS (2019)
Electronic Structure of Oxygen-Deficient SrTiO3 and Sr2TiO4
Ali Al-Zubi et al.
CRYSTALS (2019)
Effect of oxygen deficiency on the excited state kinetics of WO3 and implications for photocatalysis
Michael Sachs et al.
CHEMICAL SCIENCE (2019)
Photo-sensitizing thin-film ferroelectric oxides using materials databases and high-throughput calculations
Jose J. Plata et al.
JOURNAL OF MATERIALS CHEMISTRY A (2019)
Anisotropic Electronic Characteristics, Adsorption, and Stability of Low-Index BiVO4 Surfaces for Photoelectrochemical Applications
Jun Hu et al.
ACS APPLIED MATERIALS & INTERFACES (2018)
New BiVO4 Dual Photoanodes with Enriched Oxygen Vacancies for Efficient Solar-Driven Water Splitting
Songcan Wang et al.
ADVANCED MATERIALS (2018)
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Danny Broberg et al.
COMPUTER PHYSICS COMMUNICATIONS (2018)
Mechanism and microkinetics of methanol synthesis via CO2 hydrogenation on indium oxide
M. S. Frei et al.
JOURNAL OF CATALYSIS (2018)
One Oxygen Vacancy, Two Charge States: Characterization of Reduced alpha-MoO3(010) through Theoretical Methods
Marcos Rellan-Pineiro et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2018)
Physics of SrTiO3-based heterostructures and nanostructures: a review
Yun-Yi Pai et al.
REPORTS ON PROGRESS IN PHYSICS (2018)
Excess electrons in reduced rutile and anatase TiO2
Wen-Jin Yin et al.
SURFACE SCIENCE REPORTS (2018)
Mechanism of Ethylene Oxychlorination on Ceria
Matthias Scharfe et al.
ACS CATALYSIS (2018)
Role of Point Defects in Enhancing the Conductivity of BiVO4
Hosung Seo et al.
CHEMISTRY OF MATERIALS (2018)
The role of defects and excess surface charges at finite temperature for optimizing oxide photoabsorbers
Matteo Gerosa et al.
NATURE MATERIALS (2018)
Defect-Induced Modification of Low-Lying Excitons and Valley Selectivity in Monolayer Transition Metal Dichalcogenides
Sivan Refaely-Abramson et al.
PHYSICAL REVIEW LETTERS (2018)
Cooperative mechanisms of oxygen vacancy stabilization and migration in the isolated tetrahedral anion Scheelite structure
Xiaoyan Yang et al.
NATURE COMMUNICATIONS (2018)
A Coupled Density Functional Theory-Microkinetic Modeling for the Hydrodeoxygenation of Glycerol to Propylene on MoO3
Marcos Rellan-Pineiro et al.
ACS SUSTAINABLE CHEMISTRY & ENGINEERING (2018)
Screened hybrid functionals applied to ceria: Effect of Fock exchange
Dou Du et al.
PHYSICAL REVIEW B (2018)
Exploring the Reaction Pathways of Bioglycerol Hydrodeoxygenation to Propene over Molybdena-Based Catalysts
Vasiliki Zacharopoulou et al.
CHEMSUSCHEM (2018)
Surface Faceting and Reconstruction of Ceria Nanoparticles
Chengwu Yang et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Entropic contributions enhance polarity compensation for CeO2(100) surfaces
Marcal Capdevila-Cortada et al.
NATURE MATERIALS (2017)
Oxygen vacancies enhance pseudocapacitive charge storage properties of MoO3-x
Hyung-Seok Kim et al.
NATURE MATERIALS (2017)
Bismuth Vanadate as a Platform for Accelerating Discovery and Development of Complex Transition-Metal Oxide Photoanodes
Ian D. Sharp et al.
ACS ENERGY LETTERS (2017)
Effects of oxygen vacancy on the mechanical, electronic and optical properties of monoclinic BiVO4
Yun Yuan et al.
JOURNAL OF MATERIALS SCIENCE (2017)
Computational Investigation on Hydrodeoxygenation (HDO) of Acetone to Propylene on α-MoO3 (010) Surface
Manish Shetty et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2017)
Assessing the performance of self-consistent hybrid functional for band gap calculation in oxide semiconductors
Jiangang He et al.
JOURNAL OF PHYSICS-CONDENSED MATTER (2017)
Direct Visualization and Control of Atomic Mobility at {100} Surfaces of Ceria in the Environmental Transmission Electron Microscope
M. Bugnet et al.
NANO LETTERS (2017)
Solar fuels photoanode materials discovery by integrating high-throughput theory and experiment
Qimin Yan et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2017)
Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies
Antonio Ruiz Puigdollers et al.
ACS CATALYSIS (2017)
First principles study of oxygen vacancy defects in amorphous SiO2
Yunliang Yue et al.
AIP ADVANCES (2017)
Recent Advances in the BiVO4 Photocatalyst for Sun-Driven Water Oxidation: Top-Performing Photoanodes and Scale-Up Challenges
Kristine Rodulfo Tolod et al.
CATALYSTS (2017)
Cobalt Hexacyanoferrate on BiVO4 Photoanodes for Robust Water Splitting
Franziska Simone Hegner et al.
ACS APPLIED MATERIALS & INTERFACES (2017)
Molybdenum Oxides - From Fundamentals to Functionality
Isabela Alves de Castro et al.
ADVANCED MATERIALS (2017)
Semihydrogenation of Acetylene on Indium Oxide: Proposed Single-Ensemble Catalysis
Davide Albani et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2017)
Accuracy of GW for calculating defect energy levels in solids
Wei Chen et al.
PHYSICAL REVIEW B (2017)
Understanding and Tuning the Intrinsic Hydrophobicity of Rare Earth Oxides: A DFT plus U Study
Giuliano Carchini et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
Mobile Polaronic States in α-MoO3: An ab Initio Investigation of the Role of Oxygen Vacancies and Alkali Ions
Hassan A. Tahini et al.
ACS APPLIED MATERIALS & INTERFACES (2016)
Spatial Separation of Charge Carriers in In2O3-x(OH)y Nanocrystal Superstructures for Enhanced Gas-Phase Photocatalytic Activity
Le He et al.
ACS NANO (2016)
Indium Oxide as a Superior Catalyst for Methanol Synthesis by CO2 Hydrogenation
Oliver Martin et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2016)
Reactivity descriptors for ceria in catalysis
Marcal Capdevila-Cortada et al.
APPLIED CATALYSIS B-ENVIRONMENTAL (2016)
Hybrid Density Functionals Applied to Complex Solid Catalysts: Successes, Limitations, and Prospects
Joachim Paier
CATALYSIS LETTERS (2016)
Role of Hydrogen in Defining the n-Type Character of BiVO4 Photoanodes
Jason K. Cooper et al.
CHEMISTRY OF MATERIALS (2016)
Unravelling Small-Polaron Transport in Metal Oxide Photoelectrodes
Alexander J. E. Rettie et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2016)
Photoexcited Surface Frustrated Lewis Pairs for Heterogeneous Photocatalytic CO2 Reduction
Kulbir Kaur Ghuman et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2016)
Facet-dependent trapping and dynamics of excess electrons at anatase TiO2 surfaces and aqueous interfaces
Sencer Selcuk et al.
NATURE MATERIALS (2016)
Reproducibility in density functional theory calculations of solids
Kurt Lejaeghere et al.
SCIENCE (2016)
Performance of DFT plus U Approaches in the Study of Catalytic Materials
Marcal Capdevila-Cortada et al.
ACS CATALYSIS (2016)
Partial Oxidation of Methanol on MoO3 (010): A DFT and Microkinetic Study
Tej Choksi et al.
ACS CATALYSIS (2016)
Comment: The FAIR Guiding Principles for scientific data management and stewardship
Mark D. Wilkinson et al.
SCIENTIFIC DATA (2016)
Prediction model of band gap for inorganic compounds by combination of density functional theory calculations and machine learning techniques
Joohwi Lee et al.
PHYSICAL REVIEW B (2016)
Direct Evidence of Surface Reduction in Monoclinic BiVO4
Marta D. Rossell et al.
CHEMISTRY OF MATERIALS (2015)
The Active Molybdenum Oxide Phase in the Methanol Oxidation to Formaldehyde (Formox Process): A DFT Study
Marcos Rellan-Pinerio et al.
CHEMSUSCHEM (2015)
One-step propylene formation from bio-glycerol over molybdena-based catalysts
Vasiliki Zacharopoulou et al.
GREEN CHEMISTRY (2015)
Reactivity and stability investigation of supported molybdenum oxide catalysts for the hydrodeoxygenation (HDO) of m-cresol
Manish Shetty et al.
JOURNAL OF CATALYSIS (2015)
Electron small polarons and their transport in bismuth vanadate: a first principles study
Kyoung E. Kweon et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)
A benchmark database for adsorption bond energies to transition metal surfaces and comparison to selected DFT functionals
Jess Wellendorff et al.
SURFACE SCIENCE (2015)
Simultaneous enhancements in photon absorption and charge transport of bismuth vanadate photoanodes for solar water splitting
Tae Woo Kim et al.
NATURE COMMUNICATIONS (2015)
Photocatalytic generation of hydrogen by core-shell WO3/BiVO4 nanorods with ultimate water splitting efficiency
Yuriy Pihosh et al.
SCIENTIFIC REPORTS (2015)
Managing the Computational Chemistry Big Data Problem: The ioChem-BD Platform
M. Alvarez-Moreno et al.
JOURNAL OF CHEMICAL INFORMATION AND MODELING (2015)
The Virtue of Defects: Stable Bromine Production by Catalytic Oxidation of Hydrogen Bromide on Titanium Oxide
Maximilian Moser et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Theoretical Studies on Anatase and Less Common TiO2 Phases: Bulk, Surfaces, and Nanomaterials
Filippo De Angelis et al.
CHEMICAL REVIEWS (2014)
The Materials Genome Initiative, the interplay of experiment, theory and computation
Juan J. de Pablo et al.
CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE (2014)
Computational Investigation of Electron Small Polarons in α-MoO3
Hong Ding et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Local environment dependent GGA plus U method for accurate thermochemistry of transition metal compounds
Muratahan Aykol et al.
PHYSICAL REVIEW B (2014)
Self-consistent hybrid functional for condensed systems
Jonathan H. Skone et al.
PHYSICAL REVIEW B (2014)
Critical review and exergy analysis of formaldehyde production processes
Ali Mohammad Bahmanpour et al.
REVIEWS IN CHEMICAL ENGINEERING (2014)
First-principles calculations for point defects in solids
Christoph Freysoldt et al.
REVIEWS OF MODERN PHYSICS (2014)
Cerium oxide nanoparticle: a remarkably versatile rare earth nanomaterial for biological applications
Can Xu et al.
NPG ASIA MATERIALS (2014)
Band gap engineering of CeO2 nanostructure using an electrochemically active biofilm for visible light applications
Sajid Ali Ansari et al.
RSC ADVANCES (2014)
Reducing the In2O3 (111) Surface Results in Ordered Indium Adatoms
Margareta Wagner et al.
ADVANCED MATERIALS INTERFACES (2014)
Microscopic Origin of Electron Accumulation in In2O3
K. H. L. Zhang et al.
PHYSICAL REVIEW LETTERS (2013)
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation
Anubhav Jain et al.
APL MATERIALS (2013)
Transition Metal Oxide Work Functions: The Influence of Cation Oxidation State and Oxygen Vacancies
Mark T. Greiner et al.
ADVANCED FUNCTIONAL MATERIALS (2012)
The Computational Materials Repository
David D. Landis et al.
COMPUTING IN SCIENCE & ENGINEERING (2012)
New cubic perovskites for one- and two-photon water splitting using the computational materials repository
Ivano E. Castelli et al.
ENERGY & ENVIRONMENTAL SCIENCE (2012)
Computational screening of perovskite metal oxides for optimal solar light capture
Ivano E. Castelli et al.
ENERGY & ENVIRONMENTAL SCIENCE (2012)
Correlation between oxygen stoichiometry, structure, and opto-electrical properties in amorphous In2O3:H films
Takashi Koida et al.
JOURNAL OF APPLIED PHYSICS (2012)
Performance, structure, and mechanism of CeO2 in HCl oxidation to Cl2
Amol P. Amrute et al.
JOURNAL OF CATALYSIS (2012)
Oxygen-deficient metal oxide nanostructures for photoelectrochemical water oxidation and other applications
Gongming Wang et al.
NANOSCALE (2012)
Flame Preparation of Visible-Light-Responsive BiVO4 Oxygen Evolution Photocatalysts with Subsequent Activation via Aqueous Route
Yung Kent Kho et al.
ACS APPLIED MATERIALS & INTERFACES (2011)
Surface oxygen vacancy origin of electron accumulation in indium oxide
Aron Walsh
APPLIED PHYSICS LETTERS (2011)
Accurate potential energy surfaces with a DFT plus U(R) approach
Heather J. Kulik et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Hybrid density functional theory band structure engineering in hematite
Zachary D. Pozun et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Bulk and Surface Polarons in Photoexcited Anatase TiO2
Cristiana Di Valentin et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2011)
Defect levels through hybrid density functionals: Insights and applications
Audrius Alkauskas et al.
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS (2011)
Doping properties of monoclinic BiVO4 studied by first-principles density-functional theory
Wan-Jian Yin et al.
PHYSICAL REVIEW B (2011)
Electron Localization in Defective Ceria Films: A Study with Scanning-Tunneling Microscopy and Density-Functional Theory
Jan-Frederik Jerratsch et al.
PHYSICAL REVIEW LETTERS (2011)
Supported indium oxide as novel efficient catalysts for dehydrogenation of propane with carbon dioxide
Miao Chen et al.
APPLIED CATALYSIS A-GENERAL (2010)
Volcano Relation for the Deacon Process over Transition-Metal Oxides
Felix Studt et al.
CHEMCATCHEM (2010)
Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory
Aron Walsh et al.
JOURNAL OF MATERIALS CHEMISTRY (2010)
Hydrogen on In2O3: Reducibility, Bonding, Defect Formation, and Reactivity
Thomas Bielz et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
Surface Energies Control the Self-Organization of Oriented In2O3 Nanostructures on Cubic Zirconia
Kelvin H. L. Zhang et al.
NANO LETTERS (2010)
A hybrid functional scheme for defect levels and band alignments at semiconductor-oxide interfaces
Peter Broqvist et al.
PHYSICA STATUS SOLIDI A-APPLICATIONS AND MATERIALS SCIENCE (2010)
Charge Localization Dynamics Induced by Oxygen Vacancies on the TiO2(110) Surface
Piotr M. Kowalski et al.
PHYSICAL REVIEW LETTERS (2010)
On the Active Oxygen in Bulk MoO3 during the Anaerobic Dehydrogenation of Methanol
Matthew G. O'Brien et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Density-Functional Calculations of the Structure of Near-Surface Oxygen Vacancies and Electron Localization on CeO2(111)
M. Veronica Ganduglia-Pirovano et al.
PHYSICAL REVIEW LETTERS (2009)
P-type doping of organic wide band gap materials by transition metal oxides: A case-study on Molybdenum trioxide
Michael Kroger et al.
ORGANIC ELECTRONICS (2009)
Mechanism of HCl oxidation (Deacon process) over RuO2
Nuria Lopez et al.
JOURNAL OF CATALYSIS (2008)
Band offsets at semiconductor-oxide interfaces from hybrid density-functional calculations
Audrius Alkauskas et al.
PHYSICAL REVIEW LETTERS (2008)
Restoring the density-gradient expansion for exchange in solids and surfaces
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2008)
Evidence of subsurface oxygen vacancy ordering on reduced CeO2(111)
Stefan Torbruegge et al.
PHYSICAL REVIEW LETTERS (2007)
Hydrogen-doped In2O3 as high-mobility transparent conductive oxide
Takashi Koida et al.
JAPANESE JOURNAL OF APPLIED PHYSICS PART 2-LETTERS & EXPRESS LETTERS (2007)
Oxygen vacancies in transition metal and rare earth oxides: Current state of understanding and remaining challenges
M. Veronica Ganduglia-Pirovano et al.
SURFACE SCIENCE REPORTS (2007)
Comparison of the electronic structure of anatase and rutile TiO2 single-crystal surfaces using resonant photoemission and x-ray absorption spectroscopy
A. G. Thomas et al.
PHYSICAL REVIEW B (2007)
Hybrid functionals applied to rare-earth oxides: The example of ceria
Juarez L. F. Da Silva et al.
PHYSICAL REVIEW B (2007)
Density functional theory in transition-metal chemistry:: A self-consistent Hubbard U approach
Heather J. Kulik et al.
PHYSICAL REVIEW LETTERS (2006)
Bulk and surface oxygen vacancy formation and diffusion in single crystals, ultrathin films, and metal grown oxide structures
J. Carrasco et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
First-principles calculations of the atomic and electronic structure of F centers in the bulk and on the (001) surface of SrTiO3 -: art. no. 064106
J Carrasco et al.
PHYSICAL REVIEW B (2006)
The electronic structure of oxygen vacancy defects at the low index surfaces of ceria
M Nolan et al.
SURFACE SCIENCE (2005)
Electron localization determines defect formation on ceria substrates
F Esch et al.
SCIENCE (2005)
Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
M Cococcioni et al.
PHYSICAL REVIEW B (2005)
Assessment and validation of a screened Coulomb hybrid density functional
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Experimental and theoretical characterization of the optical properties of CeO2, SrCeO3, and Sr2CeO4 containina Ce4+ (f0) ions
F Goubin et al.
CHEMISTRY OF MATERIALS (2004)
Stability of reduced V2O5(001) surfaces -: art. no. 045422
MV Ganduglia-Pirovano et al.
PHYSICAL REVIEW B (2004)
First principles analysis of the stability and diffusion of oxygen vacancies in metal oxides
J Carrasco et al.
PHYSICAL REVIEW LETTERS (2004)
E′ centers in silicon dioxide:: First-principles molecular dynamics studies
M Boero et al.
MODERN PHYSICS LETTERS B (2004)
Optical, structural and photoelectron spectroscopic studies on amorphous and crystalline molybdenum oxide thin films
TS Sian et al.
SOLAR ENERGY MATERIALS AND SOLAR CELLS (2004)
Oxygen vacancy: The invisible agent on oxide surfaces
G Pacchioni
CHEMPHYSCHEM (2003)
Effect of substrate temperature on the structural and optical properties of MoO3 thin films prepared by spray pyrolysis technique
A Bouzidi et al.
MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY (2003)
Raman spectroscopy of molybdenum oxides - Part I. Structural characterization of oxygen defects in MoO3-x by DR UV/VIS, Raman spectroscopy and X-ray diffraction
M Dieterle et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2002)