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Effects of solvation and applied potential on the adsorption behaviors of H, O, OH and H2O on Fe(110) surface
Yin, Xiaoran1,2; Wang, Haitao1; Han, En-Hou1
Corresponding AuthorWang, Haitao(htwang@imr.ac.cn)
2020
Source PublicationSURFACE SCIENCE
ISSN0039-6028
Volume691Pages:8
AbstractJoint 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.
KeywordElectrode/electrolyte interface Adsorption Constant-potential calculation Joint density functional theory
Funding OrganizationNational Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS
DOI10.1016/j.susc.2019.121504
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2016YFB0700503] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012]
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Condensed Matter
WOS IDWOS:000506723000008
PublisherELSEVIER
Citation statistics
Cited Times:5[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/136756
Collection中国科学院金属研究所
Corresponding AuthorWang, Haitao
Affiliation1.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
Recommended Citation
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.
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