Identifying the general trend of activity of non-stoichiometric metal oxide phases for CO oxidation on Pd（111）

论文摘要

Oxidation state changes under reaction conditions are very common in heterogeneous catalysis. However, due to the limitation of experiment and computational methods, the relation between oxidation state and catalytic activity is not clear. Herein, we obtain the most stable structures of palladium oxide films with different oxidation states on palladium metal surfaces using density functional theory calculations and a state-of-the-art optimization method, namely the particle swarm optimization. These structures clearly show the process of palladium oxide film formation on metallic surfaces. Using CO oxidation as a model reaction, we find that the activities increase first and then decrease with the increase of oxidation states, peaking at Pd4O3. Our findings offer an understanding of the phase transformation and the activity of non-stoichiometric phases.

论文目录

• 1 Introduction
• 2 Computational methods
•   2.1 Density functional theory
•   2.2 Swarm intelligence algorithm
• 3 Results and discussion
• 4 Conclusions

文章来源

类型: 期刊论文

作者: Ziyun Wang,P.Hu

来源: Science China(Chemistry) 2019年06期

年度: 2019

分类: 工程科技Ⅰ辑

专业: 金属学及金属工艺

单位: School of Chemistry and Chemical Engineering, Queen’s University Belfast

基金: supported by the National Natural Science Foundation of China (21333003),Queens University Belfast for a Ph.D. studentship

分类号: TG174.4

页码: 784-789

总页数: 6

文件大小: 4849K

下载量: 6