Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study

doi:10.1016/j.ssc.2020.114040

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	Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study
	Yin, Xiaoran; Sun, Xianfeng; Wang, Haitao; Han, En-Hou
	2020-11-01
Source Publication	SOLID STATE COMMUNICATIONS
Volume	321
Abstract	Theoretical study of the adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces has been investigated systematically. The stable co-adsorption configurations and corresponding adsorption energies for H2O molecule and halogen atom were obtained. It was found that the halogen atom strengthens the interaction of H2O with Ni surfaces. The corresponding activation barriers and reaction energies of complete water dissociation were determined. The results show that the pre-adsorbed halogen changes the rate-determining step from the dissociation of OH group to the first step dissociation of H2O molecule. The activation barrier for H2O dissociation step increases significantly by halogen atom, together with lower exothermicity. These phenomena indicate that pre-adsorbed halogen can hinder the dissociation of H2O further retard the formation of protective oxide film.
DOI	10.1016/j.ssc.2020.114040
WOS ID	WOS:000576648800003
Citation statistics
Document Type	期刊论文
Identifier	http://ir.imr.ac.cn/handle/321006/82400
Collection	中国科学院金属研究所
Recommended Citation GB/T 7714	Yin, Xiaoran,Sun, Xianfeng,Wang, Haitao,et al. Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study[J]. SOLID STATE COMMUNICATIONS,2020,321.
APA	Yin, Xiaoran,Sun, Xianfeng,Wang, Haitao,&Han, En-Hou.(2020).Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study.SOLID STATE COMMUNICATIONS,321.
MLA	Yin, Xiaoran,et al."Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study".SOLID STATE COMMUNICATIONS 321(2020).

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