文摘
Structural stability and catalytic reactivity of M@Pt12 core鈥搒hell nanoclusters with different core atom (M) are systematically investigated using ab initio density functional theory calculations with the generalized gradient approximation. We found that the pure D5h-Pt13 cluster is venerable to reactants and may loss its activity in reaction conditions. The insertion of Fe, Co, Tc, Ru, Rh, Re, Os, or Ir into its core, forming D5h M@Pt12 core鈥搒hell nanoclusters, may significantly enhance the structural stability and may also further improve its catalytic activity. Our findings provide useful insights for the design of robust bimetallic nanocatalysts.