The Interactions between High Temperature Water and Fe3O4(111) by First-Principles Molecular Dynamics Simulation
文献类型：期刊论文
| 作者 | 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. |
| 刊名 | INTERNATIONAL JOURNAL OF ELECTROCHEMICAL SCIENCE
 |
| 出版日期 | 2018-03-01 |
| 卷号 | 13期号:3页码:2430-2440 |
| 关键词 | 316l Stainless-steel Dissociative Adsorption Electrochemical Noise Corrosion Behavior Ab-initio 304-stainless-steel Chemistry Surface Resistance Oxidation |
| ISSN号 | 1452-3981 |
| 英文摘要 | 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. |
| 学科主题 | Electrochemistry |
| 语种 | 英语 |
| 资助机构 | National Key Research and Development Program of China [2017YFB0702100]; International Science & Technology Cooperation Program of China [2014DFA50800] |
| 公开日期 | 2018-06-05 |
| 源URL | [http://ir.imr.ac.cn/handle/321006/79441]  |
| 专题 | 金属研究所_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. |
入库方式： OAI收割
来源：金属研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。