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Information × Registration Number 0208U005289, 0107U009826 , R & D reports Title The simulation of platinum and palladium nanoclusters of different size and form with use of density functional theory, calculation of their energetic characteristic and prediction of the thermodynamics stability popup.stage_title Head Pokhmurskii Vasyl Ivanovych, Registration Date 07-04-2008 Organization Karpenko Physico-Mechanical Institute of the National Academy of Sciences of Ukraine popup.description2 The geometrical and electronic structures of platinum, palladium and bimetallic nanoclusters PtnXm and PdnXm (X - Cr, Fe, Co, Ni) of different size and form are studied. Their thermodynamics stability is investigated and correlation between a geometrical structure and composition of nanoclusters and electronic densities of predominant chemisorptions centers is established. It is revealed that thermodynamics stability of nanoclusters of platinum and palladium in a water environment grows with the increase of nanocluster size in order of Pt(Pd) 2 - Pt(Pd) 55 and goes down with the increase of environment temperature from 60oС to 100oС. It is shown cubooctahedral nanoclusters of Pt5Co8, Pt8Cr5, Pt7Fe6, Pt7Ni6 and Pd7Fe6, Pt10Cr3, Pd10Ni3 and Pd7Co6 have greatest electronic density in priority places (3-coordinating positions) of oxygen adsorption on surface (111), that can promote high rate of oxygen reduction on such nanoclusters. Product Description popup.authors popup.nrat_date 2020-04-02 Close