Search Results - "Pacchioni, Gianfranco"

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

“…Carboxylic acids play a fundamental role in the transformation of biomass into liquid fuels and other useful chemicals. In order to reduce the O/C content of…”
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Two-Dimensional Oxides: Multifunctional Materials for Advanced Technologies by Pacchioni, Gianfranco

“…The last decade has seen spectacular progress in the design, preparation, and characterization down to the atomic scale of oxide ultrathin films of few…”
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Nature of stable single atom Pt catalysts dispersed on anatase TiO2 by Thang, Ho Viet, Pacchioni, Gianfranco, DeRita, Leo, Christopher, Phillip

“…[Display omitted] •The atomistic nature of Pt single atom catalysts on anatase TiO2 is demonstrated.•The isolated Ptiso species consist of a PtO2…”
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Structural evolution of atomically dispersed Pt catalysts dictates reactivity by DeRita, Leo, Resasco, Joaquin, Dai, Sheng, Boubnov, Alexey, Thang, Ho Viet, Hoffman, Adam S., Ro, Insoo, Graham, George W., Bare, Simon R., Pacchioni, Gianfranco, Pan, Xiaoqing, Christopher, Phillip

“…The use of oxide-supported isolated Pt-group metal atoms as catalytic active sites is of interest due to their unique reactivity and efficient metal…”
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Increasing Oxide Reducibility: The Role of Metal/Oxide Interfaces in the Formation of Oxygen Vacancies by Ruiz Puigdollers, Antonio, Schlexer, Philomena, Tosoni, Sergio, Pacchioni, Gianfranco

“…Reducibility is an essential characteristic of oxide catalysts in oxidation reactions following the Mars–van Krevelen mechanism. A typical descriptor of the…”
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Oxide Films at the Nanoscale: New Structures, New Functions, and New Materials by Giordano, Livia, Pacchioni, Gianfranco

“…We all make use of oxide ultrathin films, even if we are unaware of doing so. They are essential components of many common devices, such as mobile phones and…”
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Doping of WO3 for Photocatalytic Water Splitting: Hints from Density Functional Theory by Wang, Fenggong, Di Valentin, Cristiana, Pacchioni, Gianfranco

“…The electronic properties of doped tungsten oxide (WO3) have been studied using DFT calculations with hybrid functionals. While the position of the top of the…”
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H2O Adsorption on WO3 and WO3–x (001) Surfaces by Albanese, Elisa, Di Valentin, Cristiana, Pacchioni, Gianfranco

“…The nature of the interaction of water with the WO3 surface is of crucial importance for the use of this semiconductor oxide in photocatalysis. In this work,…”
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Electronic and Structural Properties of WO3: A Systematic Hybrid DFT Study by Wang, Fenggong, Di Valentin, Cristiana, Pacchioni, Gianfranco

“…Various hybrid functionals combined with both plane wave and localized basis sets have been used for a systematic study of the structural and electronic…”
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Structure and Properties of Zirconia Nanoparticles from Density Functional Theory Calculations by Puigdollers, Antonio Ruiz, Illas, Francesc, Pacchioni, Gianfranco

“…The structure, stability, and electronic properties of a series of zirconia nanoparticles between 1.5 and 2 nm in size, (ZrO2±x ) n within the n = 13 to n = 85…”
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CO Oxidation on Au Nanoparticles Supported on ZrO2: Role of Metal/Oxide Interface and Oxide Reducibility by Puigdollers, Antonio Ruiz, Pacchioni, Gianfranco

“…In this paper, we report the results of density functional theory calculations on CO oxidation on a model Au/ZrO2 catalyst, in which the support is a…”
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Oxide‐Supported Gold Clusters and Nanoparticles in Catalysis: A Computational Chemistry Perspective by Tosoni, Sergio, Pacchioni, Gianfranco

“…This review provides an insight into the simulation of gold nanoparticles supported on oxide surfaces, with particular emphasis on the applications in…”
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Oxygen Vacancy in Wurtzite ZnO and Metal-Supported ZnO/M(111) Bilayer Films (M = Cu, Ag and Au) by Thang, Ho Viet, Pacchioni, Gianfranco

“…Using spin-polarized DFT+U calculations we have studied the nature of the O vacancy in graphitic-like ZnO bilayer films supported on Cu, Ag, and Au (111)…”
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CO Oxidation on a Au/TiO2 Nanoparticle Catalyst via the Au-Assisted Mars–van Krevelen Mechanism by Schlexer, Philomena, Widmann, Daniel, Behm, R. Jürgen, Pacchioni, Gianfranco

“…Recently, there has been increasing evidence that CO oxidation on TiO2 supported Au catalysts proceeds predominantly via a Au-assisted Mars–van Krevelen…”
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Water Splitting on a Pt1/C3N4 Single Atom Catalyst: A Modeling Approach by Saetta, Clara, Di Liberto, Giovanni, Pacchioni, Gianfranco

“…In this work we present a computational study of the nature of a Single Atom Catalyst (SAC) consisting of a Pt 1 atom anchored on a C 3 N 4 support, and of its…”
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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 by Chen, Hsin-Yi Tiffany, Tosoni, Sergio, Pacchioni, Gianfranco

“…We have performed a comparative study of the acid–base characteristics of the surfaces of anatase TiO2 and tetragonal ZrO2. To this end we performed DFT+U…”
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Adsorption of Ruthenium Atoms and Clusters on Anatase TiO2 and Tetragonal ZrO2(101) Surfaces: A Comparative DFT Study by Chen, Hsin-Yi Tiffany, Tosoni, Sergio, Pacchioni, Gianfranco

“…The electronic properties of a single Ru atom and a Ru10 cluster adsorbed on stoichiometric and reduced anatase, a-TiO2(101), and tetragonal zirconia,…”
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Paramagnetic Defects in Polycrystalline Zirconia: An EPR and DFT Study by Gionco, Chiara, Paganini, Maria Cristina, Giamello, Elio, Burgess, Robertson, Di Valentin, Cristiana, Pacchioni, Gianfranco

“…The paramagnetic defects present in pristine zirconium dioxide (ZrO2) and those formed upon reductive treatments (either annealing or UV irradiation in H2) are…”
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Evidence of Charge Transfer to Atomic and Molecular Adsorbates on ZnO/X(111) (X = Cu, Ag, Au) Ultrathin Films. Relevance for Cu/ZnO Catalysts by Thang, Ho Viet, Tosoni, Sergio, Pacchioni, Gianfranco

“…ZnO bilayers grown on Cu(111), Ag(111), and Au(111) surfaces belong to the class of two-dimensional materials. We show, by means of density functional theory…”
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Electron Transfer at Oxide Surfaces. The MgO Paradigm: from Defects to Ultrathin Films by Pacchioni, Gianfranco, Freund, Hajo

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