| 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 Author | Wang, Haitao(htwang@imr.ac.cn) |
| 2020 | |
| Source Publication | SURFACE SCIENCE
 |
| ISSN | 0039-6028 |
| Volume | 691Pages:8 |
| Abstract | 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. |
| Keyword | Electrode/electrolyte interface Adsorption Constant-potential calculation Joint density functional theory |
| Funding Organization | National Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS |
| DOI | 10.1016/j.susc.2019.121504 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Key Research and Development Program of China[2016YFB0700503] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012] |
| WOS Research Area | Chemistry ; Physics |
| WOS Subject | Chemistry, Physical ; Physics, Condensed Matter |
| WOS ID | WOS:000506723000008 |
| Publisher | ELSEVIER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/136756 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Haitao |
| Affiliation | 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 |
| 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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