Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water

doi:10.20964/2020.09.29

CORC > 金属研究所 > 中国科学院金属研究所

	Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water
	Wang, Haitao 2; Ding, Jiawei 1,2; Zhang, Ruifeng 3; Han, En-Hou 2
刊名	INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
	2020-09-01
卷号	15 期号:9 页码:8662-8673
关键词	Oxide film High-temperature water Interfacial reaction Ab initio molecular dynamics
ISSN号	1452-3981
DOI	10.20964/2020.09.29
通讯作者	Wang, Haitao(htwang@imr.ac.cn)
英文摘要	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.
资助项目	National Key Research and Development Program of China[2017YFB0702100] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC012]
WOS研究方向	Electrochemistry
语种	英语
出版者	ESG
WOS记录号	WOS:000570963900024
资助机构	National Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS
内容类型	期刊论文
源URL	[http://ir.imr.ac.cn/handle/321006/140637]
专题	金属研究所_中国科学院金属研究所
通讯作者	Wang, Haitao
作者单位	1.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China 2.Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Peoples R China 3.Beihang Univ, Sch Mat Sci & Engn, Beijing 100191, Peoples R China
推荐引用方式 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.