The location of excess electrons on H2O/TiO2(110) surface and its role in the surface reactions
文献类型：期刊论文
| 作者 | Wang, Ruimin1,2; Fan, Hongjun1 |
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2018 |
| 卷号 | 116期号:2页码:171-178 |
| 关键词 | Dft Excess Electrons H2o Dissociation Tio2(110) Surface |
| ISSN号 | 0026-8976 |
| DOI | 10.1080/00268976.2017.1371801 |
| 文献子类 | Article |
| 英文摘要 | Excess electrons play a key role in many of the properties of Titanium dioxide (TiO2). Understanding their behaviour is important for improving the performance of TiO2 in energy-related applications. Here, we describe a DFT + U study of the locations of the unpaired electron (UPE) on rutile TiO2 (110) (R-TiO2 (110)) surface and H2O/R-TiO2 (110) surface. Our results show that the subsurface are preferred with R-TiO2 (110) surface. In contrast to previous studies, we find that the UPE tends to migrate to the surface H2O-Ti-5c (the five-coordinated titanium (Ti-5c) at surface with H2O adsorption) with the increasing of H2O coverage and UPE concentration. In addition, we have shown that the UPE plays an important role in the O-H bond dissociation and other important elementary reactions in photo-catalytic H2O dissociation on R-TiO2 (110) such as H, OH and H-2 desorption. Specifically, it enhances the O-H bond dissociation, as well as H and H-2 desorption from bridging hydroxyl and Ti-5c-OH (the Ti-5c with OH adsorption), but hinders the OH and H desorption from Ti-5c. We believe our results afford a further understanding of the adsorbent dependent UPE migration, and the role of UPE in the surface reactions. |
| WOS关键词 | RUTILE TIO2(110) SURFACE ; AB-INITIO ; METHYL FORMATE ; BAND-GAP ; TIO2 ; METHANOL ; DEFECTS ; PHOTOCATALYSIS ; ADSORPTION ; WATER |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000427828100003 |
| 出版者 | TAYLOR & FRANCIS LTD |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/168944]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 通讯作者 | Fan, Hongjun |
| 作者单位 | 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian, Peoples R China 2.Univ Chinese Acad Sci, 19 A Yuquan Rd, Beijing, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Ruimin,Fan, Hongjun. The location of excess electrons on H2O/TiO2(110) surface and its role in the surface reactions[J]. MOLECULAR PHYSICS,2018,116(2):171-178. |
| APA | Wang, Ruimin,&Fan, Hongjun.(2018).The location of excess electrons on H2O/TiO2(110) surface and its role in the surface reactions.MOLECULAR PHYSICS,116(2),171-178. |
| MLA | Wang, Ruimin,et al."The location of excess electrons on H2O/TiO2(110) surface and its role in the surface reactions".MOLECULAR PHYSICS 116.2(2018):171-178. |
入库方式： OAI收割
来源：大连化学物理研究所
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