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

doi:10.1039/c8cp03035a

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	Molecular and dissociative O-2 adsorption on the Cu2O(111) surface
	Yu, Xiaohu; Zhao, Caibin; Zhang, Tianlei; Liu, Zhong
	2018-08-21
发表期刊	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN	1463-9076
卷号	20 期号:31 页码:20352-20362
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.
DOI	10.1039/c8cp03035a
引用统计
文献类型	期刊论文
条目标识符	http://ir.isl.ac.cn/handle/363002/34480
专题	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.

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