Pt decorated cubic Ni nanoparticles exhibited high catalytic activity in spite of the fact that they contained only a few at.% of Pt. The unusual catalytic property was believed due to the unique arrangement of Pt on the edges and corners of the Ni cube, which was experimentally confirmed to be the consequence of the diffusion of Pt atoms from the core of the particle at the initial stages of the reaction. Thus an explanation for diffusion property of the Pt atoms in the particle was attempted by performing molecular dynamics calculation by constructing models based on experimental findings.
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