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Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces

Physical chemistry chemical physics : PCCP, 2013-01, Vol.15 (6), p.1737-1757

PACCHIONI, Gianfranco

2013

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Ketonization of Carboxylic Acids in Biomass Conversion over TiO2 and ZrO2 Surfaces: A DFT Perspective

ACS catalysis, 2014-09, Vol.4 (9), p.2874-2888

Pacchioni, Gianfranco

2014

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Electron Transfer at Oxide Surfaces. The MgO Paradigm: from Defects to Ultrathin Films

Chemical reviews, 2013-06, Vol.113 (6), p.4035-4072

2013

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Structural evolution of atomically dispersed Pt catalysts dictates reactivity

Nature materials, 2019-07, Vol.18 (7), p.746-751

2019

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Nature of stable single atom Pt catalysts dispersed on anatase TiO2

Journal of catalysis, 2018-11, Vol.367, p.104-114

2018

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Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies

ACS catalysis, 2017-10, Vol.7 (10), p.6493-6513

2017

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Oxide Films at the Nanoscale: New Structures, New Functions, and New Materials

Accounts of chemical research, 2011-11, Vol.44 (11), p.1244-1252

2011

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Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

Journal of physical chemistry. C, 2012-04, Vol.116 (16), p.8901-8909

2012

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H2O Adsorption on WO3 and WO3–x (001) Surfaces

ACS applied materials & interfaces, 2017-07, Vol.9 (27), p.23212-23221

2017

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CO Oxidation on Au Nanoparticles Supported on ZrO2: Role of Metal/Oxide Interface and Oxide Reducibility

ChemCatChem, 2017-03, Vol.9 (6), p.1119-1127

2017

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Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts

Chemical Society reviews, 2008-10, Vol.37 (10), p.2224-2242

2008

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Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

Journal of physical chemistry. C, 2011-04, Vol.115 (16), p.8345-8353

2011

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Oxide‐Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective

ChemCatChem, 2019-01, Vol.11 (1), p.73-89

2019

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Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Journal of physical chemistry. C, 2016-03, Vol.120 (8), p.4392-4402

2016

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Oxygen Vacancy in Wurtzite ZnO and Metal-Supported ZnO/M(111) Bilayer Films (M = Cu, Ag and Au)

Journal of physical chemistry. C, 2018-09, Vol.122 (36), p.20880-20887

2018

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Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

The Journal of chemical physics, 2015-10, Vol.143 (13), p.134702-134702

2015

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Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations

The Journal of chemical physics, 2008-10, Vol.129 (15), p.154113-154113

2008

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CO Oxidation on a Au/TiO2 Nanoparticle Catalyst via the Au-Assisted Mars–van Krevelen Mechanism

ACS catalysis, 2018-07, Vol.8 (7), p.6513-6525

2018

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Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach

Topics in catalysis, 2023-09, Vol.66 (15-16), p.1120-1128

2023

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17O NMR as a measure of basicity of alkaline-earth oxide surfaces: A theoretical study

The Journal of chemical physics, 2019-12, Vol.151 (22), p.224705-224705

2019

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Quantum confinement in group III-V semiconductor 2D nanostructures

Nanoscale, 2020-09, Vol.12 (33), p.17494-1751

2020

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Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films

The Journal of chemical physics, 2021-04, Vol.154 (13), p.134706-134706

2021

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Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study

Journal of physical chemistry. C, 2015-05

2015

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A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

Surface science, 2016-10, Vol.652, p.163-171

2016

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Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

The Journal of chemical physics, 2020-05, Vol.152 (18), p.184704-184704

2020

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Electronic interactions and charge transfers of metal atoms and clusters on oxide surfaces

Ketonization of Carboxylic Acids in Biomass Conversion over TiO2 and ZrO2 Surfaces: A DFT Perspective

Electron Transfer at Oxide Surfaces. The MgO Paradigm: from Defects to Ultrathin Films

Structural evolution of atomically dispersed Pt catalysts dictates reactivity

Nature of stable single atom Pt catalysts dispersed on anatase TiO2

Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies

Oxide Films at the Nanoscale: New Structures, New Functions, and New Materials

Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory

H2O Adsorption on WO3 and WO3–x (001) Surfaces

CO Oxidation on Au Nanoparticles Supported on ZrO2: Role of Metal/Oxide Interface and Oxide Reducibility

Oxide ultra-thin films on metals: new materials for the design of supported metal catalysts

Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study

Oxide‐Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective

Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations

Oxygen Vacancy in Wurtzite ZnO and Metal-Supported ZnO/M(111) Bilayer Films (M = Cu, Ag and Au)

Defect calculations in semiconductors through a dielectric-dependent hybrid DFT functional: The case of oxygen vacancies in metal oxides

Excess electron states in reduced bulk anatase TiO2: comparison of standard GGA, GGA+U, and hybrid DFT calculations

CO Oxidation on a Au/TiO2 Nanoparticle Catalyst via the Au-Assisted Mars–van Krevelen Mechanism

Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach

17O NMR as a measure of basicity of alkaline-earth oxide surfaces: A theoretical study

Quantum confinement in group III-V semiconductor 2D nanostructures

Role of support in tuning the properties of single atom catalysts: Cu, Ag, Au, Ni, Pd, and Pt adsorption on SiO2/Ru, SiO2/Pt, and SiO2/Si ultrathin films

Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study

A DFT study of the acid–base properties of anatase TiO2 and tetragonal ZrO2 by adsorption of CO and CO2 probe molecules

Nature of SrTiO3/TiO2 (anatase) heterostructure from hybrid density functional theory calculations

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