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Information × Registration Number 0209U002656, 0108U005176 , R & D reports Title The investigation of adsorption of molecular oxygen on the stable binary nanoclusters of platinum and palladium surfaces with the use of density functional theory and molecular dynamics methods popup.stage_title Head Pokhmurskii Vasyl Ivanovych, Registration Date 11-03-2009 Organization Karpenko Physico-Mechanical Institute of the National Academy of Sciences of Ukraine popup.description2 Peculiarities of molecular oxygen interaction with surfaces of binary nanoclusters PtnXm and PdnXm ( X - transition metals Cr, Fe, Co, Ni) are determined. Thermodynamics and kinetics of its chemisorption were studied by means of density functional theory (DFT) and molecular dynamical approximation. Theoretical chemisorption aspects of molecular oxygen interaction with binary nanoclusters of platinum and palladium have been established , as well as equllibrium structural and electronical configurations in the system nanocluster - oxygen , including thermodynamics and kinetics of interactions (heats of adsorption, adsorption and desorption activation energies). Stages of molecular oxygen interaction with nanocluster surfaces were also determined. Product Description popup.authors popup.nrat_date 2020-04-02 Close