用于CO氧化的高性能Ru/CeO单原子催化剂：计算探索
High-Performance Ru /CeO Single-Atom Catalyst for CO Oxidation: A Computational Exploration.
作者信息
Li Fengyu, Li Lei, Liu Xinying, Zeng Xiao Cheng, Chen Zhongfang
机构信息
Department of Chemistry, Institute for Functional Nanomaterials, University of Puerto Rico, Rio Piedras Campus, San Juan, PR, 00931, USA.
Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE, 68588, USA.
出版信息
Chemphyschem. 2016 Oct 18;17(20):3170-3175. doi: 10.1002/cphc.201600540. Epub 2016 Aug 19.
By means of density functional theory computations, we examine the stability and CO oxidation activity of single Ru on CeO (111), TiO (110) and Al O (001) surfaces. The heterogeneous system Ru /CeO has very high stability, as indicated by the strong binding energies and high diffusion barriers of a single Ru atom on the ceria support, while the Ru atom is rather mobile on TiO (110) and Al O (001) surfaces and tends to form clusters, excluding these systems from having a high efficiency per Ru atom. The Ru /CeO exhibits good catalytic activity for CO oxidation via the Langmuir-Hinshelwood mechanism, thus is a promising single-atom catalyst.
通过密度泛函理论计算，我们研究了单个Ru在CeO(111)、TiO(110)和AlO(001)表面上的稳定性和CO氧化活性。异质体系Ru/CeO具有非常高的稳定性，这表现为单个Ru原子在二氧化铈载体上具有很强的结合能和高扩散势垒，而Ru原子在TiO(110)和AlO(001)表面上相当易移动并倾向于形成团簇，这使得这些体系无法具有高的单Ru原子效率。Ru/CeO通过朗缪尔-欣谢尔伍德机制对CO氧化表现出良好的催化活性，因此是一种有前景的单原子催化剂。
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