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首页> 外文期刊>Catalysis science & technology >CO oxidation on Rh-doped hexadecagold clusters
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CO oxidation on Rh-doped hexadecagold clusters

机译：CO氧化在Rh-doped hexadecagold集群

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摘要

Exploring the unique catalytic properties of gold clusters associated with specific nano-architectures is essential for designing improved catalysts with a high mass-specific activity. We investigate the geometric and electronic structure of hexadecagold clusters in which Rh was doped. Density functional theory calculations demonstrate that the resulting neutral and negatively charged Rh-doped Au-16 clusters are stable and bind CO and O-2 stronger than Au-16. Consequently, activation barriers for CO oxidation are lowered. Microkinetics simulations predict especially negatively charged Rh-doped Au-16 clusters to exhibit very high CO oxidation activity, already at sub-ambient temperature. Our findings highlight the promise of alloying gold clusters with more reactive transition metals and the importance of charge transfer from the support in heterogeneous gold systems in catalyzing CO oxidation.
机译：探索黄金的独特的催化性能集群与特定的nano-architectures设计至关重要改善催化剂具有高mass-specific活动。hexadecagold集群的电子结构Rh掺杂。计算表明,由此产生的中性和带负电荷的Rh-doped Au-16集群是稳定和绑定CO和o2更强Au-16。降低CO氧化。模拟预测尤其是带负电Rh-doped Au-16集群表现出很高的公司氧化活动,已经在sub-ambient温度。合金化黄金集群更活泼过渡金属和电荷的重要性在异构的黄金转移的支持系统在催化氧化。

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