Two-Dimensional Titania: Structures and Properties Predicted by First Principle Calculation
文献类型：期刊论文
| 作者 | Wang, Liang1,2 ; Wei, Dongshan1; Kang, Shuai1,2; Xie, Xiong1,2; Shi, Yuping3; Liu, Shuangyi1,2
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| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY C
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| 出版日期 | 2018-10-11 |
| 卷号 | 122期号:40页码:22911-22919 |
| ISSN号 | 1932-7447 |
| DOI | 10.1021/acs.jpcc.8b05412 |
| 英文摘要 | Material innovations, especially in classic semiconductor materials such as titania, are expected and more and more accelerated by ab initio design for their wide applications. For better realization in laboratory, feasible stability of structures in ambient temperature and pressure should be prior to the structure property relationship study. However, there is discrepancy between experiments and ab initio calculations about how the freestanding two-dimensional TiO2 exists. Herein, by the structural search method with the first principles evolution algorithm, the stable freestanding monolayers (MLs) were found to be composed by octahedral, hexahedral, or pentahedral Ti-O block (o-ML, h-ML, or p-ML) with nonplanar structure, where o-ML is right the lepidocrocite type found experimentally. Meanwhile, novel structure-dependent properties mainly due to quantum-confine effects were investigated and the abnormal optical absorption, better properties of insulation, and redox in photocatalysis were found for these titania sheets. |
| 资助项目 | Chinese Academy of Sciences[R52A261Z10] ; Fundamental and Advanced Technology Research Funds of Chongqing[cstc2015jcyjbx0103] |
| WOS研究方向 | Chemistry ; Science & Technology - Other Topics ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000447471700013 |
| 出版者 | AMER CHEMICAL SOC |
| 源URL | [http://119.78.100.138/handle/2HOD01W0/6858]  |
| 专题 | 微纳制造与系统集成研究中心 |
| 通讯作者 | Wang, Liang; Liu, Shuangyi |
| 作者单位 | 1.Chinese Acad Sci, Chongqing Inst Green & Intelligent Technol, 266 Fangzheng Ave, Chongqing 400714, Peoples R China 2.Chinese Acad Sci, Chongqing Key Lab Multiscale Mfg Technol, Chongqing Inst Green & Intelligent Technol, Chongqing 400714, Peoples R China 3.Hong Kong Univ Sci & Technol, Dept Mech & Aerosp Engn, Kowloon, Hong Kong, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Liang,Wei, Dongshan,Kang, Shuai,et al. Two-Dimensional Titania: Structures and Properties Predicted by First Principle Calculation[J]. JOURNAL OF PHYSICAL CHEMISTRY C,2018,122(40):22911-22919. |
| APA | Wang, Liang,Wei, Dongshan,Kang, Shuai,Xie, Xiong,Shi, Yuping,&Liu, Shuangyi.(2018).Two-Dimensional Titania: Structures and Properties Predicted by First Principle Calculation.JOURNAL OF PHYSICAL CHEMISTRY C,122(40),22911-22919. |
| MLA | Wang, Liang,et al."Two-Dimensional Titania: Structures and Properties Predicted by First Principle Calculation".JOURNAL OF PHYSICAL CHEMISTRY C 122.40(2018):22911-22919. |
入库方式： OAI收割
来源：重庆绿色智能技术研究院
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