Research of the clusters structure stability Pd⎯Pt at thermal influence

I.S. Zamulin, Yu. Ya. Gafner, S. L. Gafner

ABSTRACT:

In recent years a considerable interest in use of nanoalloys on the basis of Pt due to  their special catalytic characteristics which are often exceeding those at clear platinum has been observed. Researches revealed that catalytic activity of similar bimetallic connections of the nanometer size in  very strong degree depends not only on the size of a nanoparticle and its chemical composition, but also on interior and existence of various surface structures. For the purpose of definition of actual structure of the nanoparticles used at a catalysis the method of molecular dynamics with use of the modified potential of the strong connection of TB – SMA investigated limits of thermal stability of initial GTsK of a phase in clusters of Pd–Pt nanoalloy up to 5 nanometers in size at various concentration of Pt atoms was used. It was shown that under the influence of a temperature factor in clusters of Pd–Pt with a diameter less than 2 nanometers there is a transition from initial GTsK of a phase to other structural modifications including with a pentagonal symmetry. Dependence of melting point of nanoparticles of Pd–Pt up to 5 nanometers in size on concentration of Pt atoms was defined.

KEYWORDS:

 nanoalloy, melting point, pentagonal symmetry, computer model operation, strong connection