Korean Journal of Metals and Materials (대한금속재료학회지)

The Korean Institute of Metals and Materials (대한금속재료학회)
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Molecular Dynamics Simulations of the Diffusion of Bimetallic Nanoclusters Supported on Graphite

분자동역학을 이용한 흑연 위에서의 2종 합금 나노입자의 확산 거동 연구

  • Received : 2009.01.23
  • Published : 2009.08.25
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Abstract

We study the diffusion of Ag based bimetallic nanoclusters supported on graphite. Using a molecular dynamics simulation, we reveal that the Ag clusters show rapid diffusion because of their hexagonal bottom layer. In order to decrease the rate of diffusion, we added Pt and Ni to distort the structure of the alloy cluster (i.e., the alloying method). We expected Pt to provide a stronger force on Ag atoms, and Ni to shorten the bond length and thereby change the structure of Ag cluster. However, the attempt was unsuccessful, because Pt and Ni atoms formed cores inside the Ag clusters. We therefore designed a collision system where large Ag clusters collide with small Pt or Ni clusters. Upon collision with Pt clusters, the diffusion showed little change, because Pt atoms are substituted at the Ag atomic site and form a perfectly ordered structure. The collision with Ni, however, deforms the bottom layer as well as the overall cluster structure and decreases diffusion. This outcome appoints toward the possibility of further application to the manufacture of durable nanocatalysts.

Keywords

Acknowledgement

Supported by : 한국과학재단

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