Articles producció científicaQuímica Física i Inorgànica

Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated au nanoparticles from density functional calculations and microkinetics model

  • Identification data

    Identifier:  imarina:3399022
    Authors:  Roldan, Alberto; Novell, Gerard; Ricart, Josep M; Illas, Francesc
  • Others:

    APA: Roldan, Alberto; Novell, Gerard; Ricart, Josep M; Illas, Francesc (2010). Theoretical simulation of temperature programmed desorption of molecular oxygen on isolated au nanoparticles from density functional calculations and microkinetics model. Journal Of Physical Chemistry c, 114(11), 5101-5106. DOI: 10.1021/jp911283j
    Paper original source: Journal Of Physical Chemistry c. 114 (11): 5101-5106
    Article's DOI: 10.1021/jp911283j
    Journal publication year: 2010
    Entity: Universitat Rovira i Virgili
    Record's date: 2025-02-19
    URV's Author/s: Ricart Pla, Jose Manuel
    Department: Química Física i Inorgànica
    Licence document URL: https://repositori.urv.cat/ca/proteccio-de-dades/
    Publication Type: Journal Publications
    ISSN: 19327447
    Author, as appears in the article.: Roldan, Alberto; Novell, Gerard; Ricart, Josep M; Illas, Francesc
    Thematic Areas: Surfaces, coatings and films, Química, Physical and theoretical chemistry, Nanoscience and nanotechnology, Nanoscience & nanotechnology, Medicina ii, Medicina i, Materials science, multidisciplinary, Materiais, Interdisciplinar, General energy, Farmacia, Ensino, Engenharias iv, Engenharias iii, Engenharias ii, Engenharias i, Energy (miscellaneous), Energy (all), Electronic, optical and magnetic materials, Ciências biológicas iii, Ciências biológicas ii, Ciências biológicas i, Ciências ambientais, Ciências agrárias i, Chemistry, physical, Biotecnología, Biodiversidade, Astronomia / física
    Author's mail: josep.ricart@urv.cat
  • Keywords:

    Wave basis-set
    Total-energy calculations
    Thermal-stability
    Support
    Selective oxidation
    Saddle-points
    Gold nanoparticles
    Elastic band method
    Chemoselective hydrogenation
    Active-sites
    Chemistry
    Physical
    Electronic
    Optical and Magnetic Materials
    Energy (Miscellaneous)
    Materials Science
    Multidisciplinary
    Nanoscience & Nanotechnology
    Nanoscience and Nanotechnology
    Physical and Theoretical Chemistry
    Surfaces
    Coatings and Films
    Química
    Medicina ii
    Medicina i
    Materiais
    Interdisciplinar
    General energy
    Farmacia
    Ensino
    Engenharias iv
    Engenharias iii
    Engenharias ii
    Engenharias i
    Energy (all)
    Ciências biológicas iii
    Ciências biológicas ii
    Ciências biológicas i
    Ciências ambientais
    Ciências agrárias i
    Biotecnología
    Biodiversidade
    Astronomia / física
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