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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
Source PublicationINTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
ISSN1452-3981
Volume13Issue:3Pages:2430-2440
AbstractThe 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.
description.department[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
Keyword316l Stainless-steel Dissociative Adsorption Electrochemical Noise Corrosion Behavior Ab-initio 304-stainless-steel Chemistry Surface Resistance Oxidation
Subject AreaElectrochemistry
Funding OrganizationNational Key Research and Development Program of China [2017YFB0702100]; International Science & Technology Cooperation Program of China [2014DFA50800]
Indexed BySCI
Language英语
Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/79441
Collection中国科学院金属研究所
Corresponding AuthorHaitao, WT (reprint author), Chinese Acad Sci, Inst Met Res, CAS Key Lab Nucl Mat & Safety Assessment, Shenyang 110016, Liaoning, Peoples R China.
Recommended Citation
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.
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