First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface

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	First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface
	2019
发表期刊	中国物理B:英文版
ISSN	1674-1056
摘要	Density functional theory calculations are carried out to identify various configurations of oxygen molecules adsorbed on the Au-doped RuO2(110) surface. The binding energy calculations indicate that O2 molecules are chemically adsorbed on the coordinatively unsaturated Ru(Rucus) sites and the bridge oxygen vacancies on the Au sites. Transition state calculations show that O^* can exist on the Rucus site by O2^* dissociation and diffusion. The calculations of the reaction path of CO indicate that the reaction energy barrier of CO adsorbed on Au with lattice oxygen decreases to 0.28 eV and requires less energy than that on the undoped structure.
关键词	CO metal oxides density functional theory ruthenium oxide O2 adsoption
收录类别	CSCD
语种	中文
资助项目	[Natural Science Foundation of Anhui Province, China]
CSCD记录号	CSCD:6618890
引用统计
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/64686
专题	中国科学院合肥物质科学研究院
推荐引用方式 GB/T 7714	. First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface[J]. 中国物理B:英文版,2019,028.
APA	(2019).First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface.中国物理B:英文版,028.
MLA	"First-principles study of oxygen adsorbed on Au-doped RuO2(110) surface".中国物理B:英文版 028(2019).