| Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water | |
| Wang, Haitao1; Ding, Jiawei1,2; Zhang, Ruifeng3; Han, En-Hou1 | |
| Corresponding Author | Wang, Haitao(htwang@imr.ac.cn) |
| 2020-09-01 | |
| Source Publication | INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
 |
| ISSN | 1452-3981 |
| Volume | 15Issue:9Pages:8662-8673 |
| Abstract | Interfacial reactions of FeCr2O4 oxide films in high-temperature pure water, oxygenated water and hydrogenated water have been investigated by means of ab initio molecular dynamics simulation based on the Born-Oppenheimer scheme. The simulation results show that the surface configuration of FeCr2O4 (100) is stable in high-temperature pure water, and the charge transfer of each layer in the oxide film is not significant before and after the film is immersed in water. Dissolved oxygen molecule dissociates spontaneously in high-temperature oxygenated water, and the Cr atoms in the surface layer of the oxide film tend to dissolve in water because of interactions among hydroxyl, oxygen and H2O molecule. However, dissolved hydrogen molecule does not dissociate in high-temperature hydrogenated water during simulation. |
| Keyword | Oxide film High-temperature water Interfacial reaction Ab initio molecular dynamics |
| Funding Organization | National Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS |
| DOI | 10.20964/2020.09.29 |
| Indexed By | SCI |
| Language | 英语 |
| Funding Project | National Key Research and Development Program of China[2017YFB0702100] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012] |
| WOS Research Area | Electrochemistry |
| WOS Subject | Electrochemistry |
| WOS ID | WOS:000570963900024 |
| Publisher | ESG |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/140638 |
| 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 3.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China |
| Recommended Citation GB/T 7714 | Wang, Haitao,Ding, Jiawei,Zhang, Ruifeng,et al. Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water[J]. INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE,2020,15(9):8662-8673. |
| APA | Wang, Haitao,Ding, Jiawei,Zhang, Ruifeng,&Han, En-Hou.(2020).Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water.INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE,15(9),8662-8673. |
| MLA | Wang, Haitao,et al."Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water".INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE 15.9(2020):8662-8673. |
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