Search academic texts

Information × Registration Number 0210U000695, 0109U005429 , R & D reports Title The study of mechamism of interactions in nanosystems: binary nanoclusters of platinum and palladium - oxygen and relationship justification between calculated electronic behaviours of the nanoclusters and their catalytic activity popup.stage_title Head Pokhmurski Vasyl Ivanovych, Registration Date 10-03-2010 Organization Karpenko Physico-Mechanical Institute of the National Academy of Science of Ukraine popup.description2 Surface processes and mechanisms has been studied in nanosystems binary nanoclusters of platinum and palladium Pt37X18 , Pd37X18 (where X - transition metals Cr, Fe, Co, Ni) - oxygen and relationship has been established of calculated electronic characteristics with catalytic activity of the nanoclusters in the reaction of molecular oxygen reduction. By means of molecular dynamics simulation and quantum-chemical methods in density functional theory regularities of electron density changes at the surface of nanoclusters during their interaction with oxygen for different steps - molecular oxygen chemisorption, electron transfer to the chemisorbed molecule, dissociation of the surface molecular oxygen anion into atomic oxygen and its singly charged ion and the terminal reduction of the latter to doubly charged ion. It was shown that binary nanocluster processes higher stability to atomic oxygen reduction - as an intermediate of multi-step process of molecular oxygen electrochemical reduction, therefore it is more resistant to corrosive destruction. Product Description popup.authors Копилець Володимир Іванович Корній Сергій Андрійович popup.nrat_date 2020-04-02 Close