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

doi:10.20964/2020.09.29

IMR OpenIR

	Atomistic Insights into Interfacial Reactions of FeCr2O4 Oxide Films in High-Temperature Water
	Wang, Haitao 1; Ding, Jiawei 1,2; Zhang, Ruifeng 3; Han, En-Hou 1
通讯作者	Wang, Haitao(htwang@imr.ac.cn)
	2020-09-01
发表期刊	INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN	1452-3981
卷号	15 期号:9 页码:8662-8673
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.
关键词	Oxide film High-temperature water Interfacial reaction Ab initio molecular dynamics
资助者	National Key Research and Development Program of China ; Key Research Program of Frontier Sciences, CAS
DOI	10.20964/2020.09.29
收录类别	SCI
语种	英语
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
WOS类目	Electrochemistry
WOS记录号	WOS:000570963900024
出版者	ESG
引用统计	被引频次：2[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/140638
专题	中国科学院金属研究所
通讯作者	Wang, Haitao
作者单位	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
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.