Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface

doi:10.1016/j.susc.2019.121504

IMR OpenIR

	Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface
	Yin, Xiaoran 1,2; Wang, Haitao 1; Han, En-Hou 1
通讯作者	Wang, Haitao(htwang@imr.ac.cn)
	2020
发表期刊	SURFACE SCIENCE
ISSN	0039-6028
卷号	691 页码:8
摘要	Joint density functional theory calculations have been performed to investigate the adsorption characteristics of H, O, OH and H2O on Fe(110) surface with and without the presence of electrolyte. Especially, the effect of applied electrode potential on the interaction between the adsorbates and substrate is discussed in this paper. The simulations results show that the presence of electrolyte has little effect on the surface energy and adsorption energy but apparently reduces the work function, and does not change the relative stabilities of the potential sites for four species. Under a positive potential, the adsorption becomes stronger and the species is attracted towards the surface, whereas under a negative potential, the adsorption is weaker and the species is pushed away from the surface. Potential dependent reorganization of water is observed and its spontaneous dissociation is not found over the entire applied potential range.
关键词	Electrode/electrolyte interface Adsorption Constant-potential calculation Joint density functional theory
资助者	National Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS
DOI	10.1016/j.susc.2019.121504
收录类别	SCI
语种	英语
资助项目	National Key Research and Development Program of China[2016YFB0700503] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012]
WOS研究方向	Chemistry ; Physics
WOS类目	Chemistry, Physical ; Physics, Condensed Matter
WOS记录号	WOS:000506723000008
出版者	ELSEVIER
引用统计	被引频次：14[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/321006/136756
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,Wang, Haitao,Han, En-Hou. Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface[J]. SURFACE SCIENCE,2020,691:8.
APA	Yin, Xiaoran,Wang, Haitao,&Han, En-Hou.(2020).Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface.SURFACE SCIENCE,691,8.
MLA	Yin, Xiaoran,et al."Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface".SURFACE SCIENCE 691(2020):8.