The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation

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	The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation
	Haitao, WT; Sun, XF; Han, EH; Haitao, WT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
	2018-03-01
发表期刊	INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN	1452-3981
卷号	13 期号:3 页码:2430-2440
摘要	The interactions between high temperature water and oxide film Fe3O4(111) are investigated using a Born-Oppenheimer molecular dynamics simulation within the framework of density functional theory. A periodic twelve-layer slab covered with 21 water molecules is employed to simulate the interfacial reaction behavior. It can be observed in the simulation that the spontaneous dissociation processes of H2O molecules occur on the Fe3O4(111) surfaces and the partial density of states demonstrates the hybridization bonding between 2p orbital of O atom and 3d orbital of Fe atom. There is an obvious charge transfer between the oxide film/electrolyte interface, whereas the charge transfer of the middle layers of substrate and solution is not significant.; The interactions between high temperature water and oxide film Fe3O4(111) are investigated using a Born-Oppenheimer molecular dynamics simulation within the framework of density functional theory. A periodic twelve-layer slab covered with 21 water molecules is employed to simulate the interfacial reaction behavior. It can be observed in the simulation that the spontaneous dissociation processes of H2O molecules occur on the Fe3O4(111) surfaces and the partial density of states demonstrates the hybridization bonding between 2p orbital of O atom and 3d orbital of Fe atom. There is an obvious charge transfer between the oxide film/electrolyte interface, whereas the charge transfer of the middle layers of substrate and solution is not significant.
部门归属	[wang, haitao ; sun, xianfeng ; han, en-hou] chinese acad sci, inst met res, cas key lab nucl mat & safety assessment, shenyang 110016, liaoning, peoples r china ; [sun, xianfeng] univ sci & technol china, sch mat sci & engn, hefei 230026, anhui, peoples r china
关键词	316l Stainless-steel Dissociative Adsorption Electrochemical Noise Corrosion Behavior Ab-initio 304-stainless-steel Chemistry Surface Resistance Oxidation
学科领域	Electrochemistry
资助者	National Key Research and Development Program of China [2017YFB0702100]; International Science & Technology Cooperation Program of China [2014DFA50800]
收录类别	SCI
语种	英语
WOS记录号	WOS:000429101700019
引用统计	被引频次：7[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/321006/79441
专题	中国科学院金属研究所
通讯作者	Haitao, WT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
推荐引用方式 GB/T 7714	Haitao, WT,Sun, XF,Han, EH,et al. The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation[J]. INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE,2018,13(3):2430-2440.
APA	Haitao, WT,Sun, XF,Han, EH,&Haitao, WT .(2018).The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation.INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE,13(3),2430-2440.
MLA	Haitao, WT,et al."The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation".INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE 13.3(2018):2430-2440.