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首页> 外文期刊>The journal of physical chemistry, C. Nanomaterials and interfaces >uy Contriving a Catalytically Active Structure from an Inert Conformation: A Density Functional Investigation of Al, Hf, and Ge Doping of Au-20 Tetrahedral Clusters
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uy Contriving a Catalytically Active Structure from an Inert Conformation: A Density Functional Investigation of Al, Hf, and Ge Doping of Au-20 Tetrahedral Clusters

机译：从惰性构象构造催化活性结构：Au-20四面体团簇的Al，Hf和Ge掺杂的密度泛函研究

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摘要

The transformation of an inert structure into a catalytically active conformation has immense potential from a structural engineering point of view. In the present work, we explored methods of achieving such a transformation through a density-functional-based study. Au-20 is known be one of the most stable and catalytically inert gold clusters, with a well-known tetrahedral structure. We demonstrate the transformation of the inert Au-20 conformation into a highly active catalytic cluster through selective doping with Hf and Ge atoms. Depending on the dopant, the inert tetrahedral Au-20 cluster evolves into either an endohedral or a hollow-cage-like conformation. The structural changes are manifested in the catalytic properties as well, with the result that the transformed doped cages exhibit extremely low activation barriers for the environmentally important CO oxidation reaction as compared to reported inert Au-20 cluster. The activation barriers for CO oxidation are particularly low (<0.12 eV) when germanium is directly involved in the CO oxidation. Thus, the current work highlights the importance of engineering structural properties of metal nanoclusters with the help of heteroatom dopants for future applications in efficient catalysis.
机译：从结构工程的观点来看，惰性结构向催化活性构象的转化具有巨大的潜力。在当前的工作中，我们探索了通过基于密度函数的研究实现这种转变的方法。 Au-20已知是最稳定且催化惰性的金簇之一，具有众所周知的四面体结构。我们演示了通过选择性掺杂H和锗原子将惰性Au-20构象转变为高活性催化簇。取决于掺杂剂，惰性四面体Au-20团簇演变成内面或空心笼状构象。结构变化也体现在催化性能上，与已报道的惰性Au-20团簇相比，转化后的掺杂笼对环境重要的CO氧化反应表现出极低的活化势垒。当锗直接参与CO氧化时，CO氧化的激活势垒特别低（<0.12 eV）。因此，当前的工作强调了借助杂原子掺杂剂对金属纳米团簇的工程结构特性的重要性，对于将来在高效催化中的应用。

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