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Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water
Wang, Haitao1; Ding, Jiawei1,2; Zhang, Ruifeng3; Han, En-Hou1
Corresponding AuthorWang, Haitao(htwang@imr.ac.cn)
2020-09-01
Source PublicationINTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN1452-3981
Volume15Issue:9Pages:8662-8673
AbstractInterfacial 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.
KeywordOxide film High-temperature water Interfacial reaction Ab initio molecular dynamics
Funding OrganizationNational Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS
DOI10.20964/2020.09.29
Indexed BySCI
Language英语
Funding ProjectNational Key Research and Development Program of China[2017YFB0702100] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012]
WOS Research AreaElectrochemistry
WOS SubjectElectrochemistry
WOS IDWOS:000570963900024
PublisherESG
Citation statistics
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/140639
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
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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