High Stability and Reactivity of Pt-Based Core鈥揝hell Nanoparticles for Oxygen Reduction Reaction

详细信息    查看全文

• 作者：Zongxian Yang ; Yanxing Zhang ; Ruqian Wu
• 刊名：The Journal of Physical Chemistry C
• 出版年：2012
• 出版时间：June 28, 2012
• 年：2012
• 卷：116
• 期：25
• 页码：13774-13780
• 全文大小：344K
• 年卷期：v.116,no.25(June 28, 2012)
• ISSN：1932-7455

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 D_5h-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 D_5h 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.