First-principles investigation on Au-n@ (ZnO)(42) (n=6-16) core-shell nanoparticles: structure stability and catalytic activity
First-principles investigation on Au-n@ (ZnO)(42) (n=6-16) core-shell nanoparticles: structure stability and catalytic activity
复制标题
Au-n@(ZnO)(42)(n=6-16)核壳纳米颗粒的第一性原理研究：结构稳定性和催化活性
DOI：
10.1088/1361-648x/aa84ff
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发表时间：
2017
期刊：
影响因子：
--
通讯作者：
Wang Rongming
中科院分区：
文献类型：
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作者：
Hu Yaowen;Huo Jinrong;Wang Xiaoxu;Wang Rongming
在过去的几年里，结合不同成分的混合纳米结构因其在生物检测、催化和太阳能转换等不同领域的重要应用而引起了广泛关注[1-6]。混合纳米结构不仅继承了每个单独组分的特性，而且还可以获得增强的甚至新的特性，这是由不同组分之间的协同效应引起的。例如，Ag@Ni核壳纳米颗粒和Au-ZnO杂化纳米晶体表现出增强的催化性能[7, 8]，而AuFe3O4被发现具有生物相容性和适合连接不同功能分子的特性[9]。在各种杂化纳米结构中，核壳结构是一种重要的结构。人们做出了大量的努力来研究核壳结构，特别是 Au@ ZnO。在实验中，Sanjit Manohar Majhi等人通过简便的低温溶液路线合成了Au@ZnO核壳纳米颗粒，并研究了其气敏性能[10]。李晓伟等人提出了另一种以Au@碳纳米球为模板合成Au@ZnO蛋黄壳复合材料的方法[11]。 Encina 等人研究了形态与光学响应之间的相关性 [12]。然而，据我们所知，目前还没有通过第一性原理计算得到Au@ZnO核壳纳米颗粒的报道。对于理论模拟来说，优化金属氧化物异质团簇的稳定结构是一项艰巨的任务，因为
Over the past few years, hybrid nanostructures combining different components have attracted a lot of attention due to their important applications in different areas such as biological detection, catalysis and solar energy conversion [1–6]. Hybrid nanostructures not only inherit the properties of each individual component but may also obtain enhanced or even new properties, which are caused by the synergetic effects between different components. For example, Ag@ Ni coreshell nanoparticles and Au–ZnO hybrid nanocrystals show enhanced catalytic properties [7, 8] and AuFe3O4 is found to have the properties of biocompatibility and suitability for linking different functional molecules [9].Among various kinds of hybrid nanostructures, the coreshell structure is an important one. Lots of efforts have been made to investigate the core-shell structure, especially Au@ ZnO. In experiment, Sanjit Manohar Majhi et al synthesize Au@ ZnO core-shell nanoparticles by a facile low-temper ature solution route and studied its gas-sensing properties [10]. And Xiaowei Li et al present another method for synthesizing Au@ ZnO yolk-shell composites by using Au@ carbon nanospheres as template [11]. Encina et al investigate the correlation between morphology and optical response [12]. However, to the best of our knowledge, there has been no report on Au@ ZnO core-shell nanoparticles by first-principles calcul ation. For theoretical simulation, it is a tough task to optimize the stable structure of metal-oxide heterogeneous cluster, because