Molecular and dissociative O-2 adsorption on the Cu2O(111) surface

doi:10.1039/c8cp03035a

CORC > 青海盐湖研究所 > 中国科学院青海盐湖研究所 > 盐湖资源与化学实验室

	Molecular and dissociative O-2 adsorption on the Cu2O(111) surface
	Yu, Xiaohu; Zhao, Caibin; Zhang, Tianlei; Liu, Zhong
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2018-08-21
卷号	20 期号:31 页码:20352-20362
ISSN号	1463-9076
DOI	10.1039/c8cp03035a
英文摘要	The adsorption of O-2 on the Cu2O(111) surface at different coverages has been studied by spin-polarized density functional theory (DFT+ U) calculations and atomic thermodynamics. It has been found that the dissociative O-2 prefers to adsorb on the reconstructed Cu2O(111) surface at low coverages (1/4 to 1 monolayer), while totally dissociative and mixed molecular and dissociative O-2 prefers to adsorb on the reconstructed Cu2O(111) surface thermodynamically at higher coverages (5/4 to 7/4 monolayers). More interesting is that the CuO film can be automatically formed on the Cu2O(111) surface that was induced by the surface reconstruction of the Cu2O(111) surface and adsorption of four dissociative O-2 molecules (1 monolayer), which agrees well with the recent experimental results. Along higher coverages of O-2 adsorption (5/4 to 7/4 monolayers), much stronger surface reconstruction and relaxation was found. The probability distribution of different single-O-2 adsorbed states on the Cu2O(111) surface as a function of temperature was analyzed using a Boltzmann model. The adsorption mechanism of O-2 on the Cu2O(111) surface was analyzed using the phase diagram and compared with other metal oxides.
内容类型	期刊论文
源URL	[http://ir.isl.ac.cn/handle/363002/34480]
专题	青海盐湖研究所_盐湖资源与化学实验室
推荐引用方式 GB/T 7714	Yu, Xiaohu,Zhao, Caibin,Zhang, Tianlei,et al. Molecular and dissociative O-2 adsorption on the Cu2O(111) surface[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2018,20(31):20352-20362.
APA	Yu, Xiaohu,Zhao, Caibin,Zhang, Tianlei,&Liu, Zhong.(2018).Molecular and dissociative O-2 adsorption on the Cu2O(111) surface.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,20(31),20352-20362.
MLA	Yu, Xiaohu,et al."Molecular and dissociative O-2 adsorption on the Cu2O(111) surface".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 20.31(2018):20352-20362.