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

IMR OpenIR

	Adsorption and dissociation of water on halogen pre-adsorbed Ni(111) and Ni-Cr(111) surfaces: A DFT study
	Yin, Xiaoran 1,2; Sun, Xianfeng 1,2; Wang, Haitao 1; Han, En-Hou 1
通讯作者	Wang, Haitao(htwang@imr.ac.cn)
	2020-11-01
发表期刊	SOLID STATE COMMUNICATIONS
ISSN	0038-1098
卷号	321 页码:5
摘要	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.
关键词	Nickel-based alloy Halogen Surface properties DFT
资助者	Key Research Program of Frontier Sciences,CAS
DOI	10.1016/j.ssc.2020.114040
收录类别	SCI
语种	英语
资助项目	Key Research Program of Frontier Sciences,CAS[QYZDY-SSW-JSC012]
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000576648800003
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：5[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/140892
专题	中国科学院金属研究所
通讯作者	Wang, Haitao
作者单位	1.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 2.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 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,2020,321:5.
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,321,5.
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):5.