First-Principles Investigation of the Structure and Properties of Au Nanoparticles Supported on ZnO
First-Principles Investigation of the Structure and Properties of Au Nanoparticles Supported on ZnO
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DOI：
10.1021/acs.jpcc.9b02639
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发表时间：
2019-07
期刊：
影响因子：
--
通讯作者：
Shih-Hsuan Hung;K. McKenna
中科院分区：
文献类型：
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作者：
Shih-Hsuan Hung;K. McKenna
我们提出了一个第一性原理的结构，稳定性和反应性的Au纳米粒子（NPs）支持在ZnO上的调查。利用Au表面的形成能和Au与暴露在ZnO四脚体上的主要ZnO表面之间的粘附能来预测负载型Au纳米颗粒的形貌。我们展示了如何Zn杂质（ZnO中稳定的本征缺陷）被吸引向Au/ZnO界面，并在氧的存在下，可以导致封装的Au由ZnO，实验观察到的效果。我们发现，O2分子优先吸收在与ZnO支持接触的NP的周边。这些结果提供了原子洞察ZnO支撑的Au纳米颗粒的结构与CO氧化。
We present a first-principles investigation of the structure, stability, and reactivity of Au nanoparticles (NPs) supported on ZnO. The morphologies of supported Au NPs are predicted using the formation energy of Au surfaces and the adhesion energy between Au and the dominant ZnO surfaces exposed on ZnO tetrapods. We show how Zn interstitials (a stable intrinsic defect in ZnO) are attracted toward the Au/ZnO interface and in the presence of oxygen can lead to the encapsulation of Au by ZnO, an effect that is observed experimentally. We find that O2 molecules absorb preferentially at the perimeter of the NP in contact with the ZnO support. These results provide atomistic insight into the structure of ZnO-supported Au NPs with relevance to CO oxidation.