Ab Initio Study Of Zno-Based Gas-Sensing Mechanisms: Surface Reconstruction And Charge Transfer
文献类型：期刊论文
| 作者 | Yuan QZ(袁泉子) ; Zhao YP(赵亚溥); Li LM; Wang TH; Zhao YP
|
| 刊名 | Journal of Physical Chemistry C
 |
| 出版日期 | 2009 |
| 卷号 | 113期号:15页码:6107-6113 |
| 通讯作者邮箱 | yzhao@imech.ac.cn |
| 关键词 | Photoelectron-Spectroscopy Co Nh3 H-2 Coordination Molecules Sensors Models Sites H2O |
| ISSN号 | 1932-7447 |
| 通讯作者 | Zhao YP |
| 中文摘要 | Density functional theory (DFT) calculations were employed to explore the gas-sensing mechanisms of zinc oxide (ZnO) with surface reconstruction taken into consideration. Mix-terminated (10 (1) over bar0) ZnO surfaces were examined. By simulating the adsorption process of various gases, i.e., H-2, NH3, CO, and ethanol (C2H5OH) gases, on the ZnO (10 (1) over bar0) surface, the changes of configuration and electronic structure were compared. Based on these calculations, two gas-sensing mechanisms were proposed and revealed that both surface reconstruction and charge transfer result in a change of electronic conductance of ZnO. Also, the calculations were compared with existing experiments. |
| 类目[WOS] | Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary |
| 研究领域[WOS] | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 关键词[WOS] | PHOTOELECTRON-SPECTROSCOPY ; CO ; NH3 ; H-2 ; COORDINATION ; MOLECULES ; SENSORS ; MODELS ; SITES ; H2O |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000265030200035 |
| 公开日期 | 2009-08-03 ; 2009-10-09 |
| 源URL | [http://dspace.imech.ac.cn/handle/311007/26600]  |
| 专题 | 力学研究所_非线性力学国家重点实验室 |
| 通讯作者 | Zhao YP |
| 推荐引用方式 GB/T 7714 | Yuan QZ,Zhao YP,Li LM,et al. Ab Initio Study Of Zno-Based Gas-Sensing Mechanisms: Surface Reconstruction And Charge Transfer[J]. Journal of Physical Chemistry C,2009,113(15):6107-6113. |
| APA | 袁泉子,赵亚溥,Li LM,Wang TH,&Zhao YP.(2009).Ab Initio Study Of Zno-Based Gas-Sensing Mechanisms: Surface Reconstruction And Charge Transfer.Journal of Physical Chemistry C,113(15),6107-6113. |
| MLA | 袁泉子,et al."Ab Initio Study Of Zno-Based Gas-Sensing Mechanisms: Surface Reconstruction And Charge Transfer".Journal of Physical Chemistry C 113.15(2009):6107-6113. |
入库方式： OAI收割
来源：力学研究所
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