Institutional Repository of Coll Sci
| A first-principles study of gas molecule adsorption on borophene | |
Liu, Tingting1,2; Chen, Yuhong1,2 ; Zhang, Meiling2,3; Yuan, Lihua2; Zhang, Cairong1,2; Wang, Jing1,2; Fan, Jiajia1,2
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| 2017-12 | |
| 发表期刊 | AIP ADVANCES
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| ISSN | 2158-3226 |
| 卷号 | 7期号:12 |
| 摘要 | Borophene, a new two-dimensional material, was recently synthesized. The unique anisotropic structure and excellent properties of borophene have attracted considerable research interest. This paper presents a first-principles study of the adsorption of gas molecules (CO, CO2, NH3, NO, NO2 and CH4) on borophene. The adsorption configurations, adsorption energies and electronic properties of the gas molecules absorpted on borophene are determined, and the mechanisms of the interactions between the gas molecules and borophene are evaluated. We find that CO, CO2, NH3, NO and NO2 are chemisorbed on borophene, whileCH(4) is physisorbed on borophene. Furthermore, our calculation also indicate that CO and CO2 are chemisorbed on borophene with moderate adsorption energy and NO, NO2 and NH3 are chemisorbed on borophene via strong covalent bonds. Moreover, CO is found as an electron donor, while CO2 an electron acceptor. The chemisorption of CO and CO2 on borophene increases the electrical conductivity, so It seems that borophene has the potential to be used in high-sensitivity CO and CO2 gas sensors. (c) 2017 Author(s). |
| 关键词 | Adsorption Ammonia Calculations Chemisorption Electronic properties Gases Molecules Nitrogen oxides Adsorption energies Anisotropic structure Electrical conductivity Electron acceptor First-principles study Gas molecule adsorption Research interests Two-dimensional materials |
| DOI | 10.1063/1.5005959 |
| 收录类别 | SCI ; SCIE |
| 语种 | 英语 |
| 资助项目 | Science and Technology Project of Lanzhou City[2011-1-10] |
| WOS研究方向 | Science & Technology - Other Topics ; Materials Science ; Physics |
| WOS类目 | Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Applied |
| WOS记录号 | WOS:000418492500007 |
| 出版者 | AMER INST PHYSICS |
| EI入藏号 | 20175104560572 |
| EI主题词 | Carbon dioxide |
| EI分类号 | 802.3 Chemical Operations - 804.2 Inorganic Compounds - 921 Mathematics - 931.3 Atomic and Molecular Physics |
| 引用统计 | |
| 文献类型 | 期刊论文 |
| 条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/32988 |
| 专题 | 理学院 |
| 通讯作者 | Chen, Yuhong |
| 作者单位 | 1.LanZhou Univ Technol, State Key Lab Adv Proc & Recycling Noferrous Met, Lanzhou 730050, Gansu, Peoples R China; 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China; 3.Lanzhou Univ, Sch Nucl Sci & Technol, Lanzhou 730000, Gansu, Peoples R China |
| 第一作者单位 | 兰州理工大学; 理学院 |
| 通讯作者单位 | 兰州理工大学; 理学院 |
| 第一作者的第一单位 | 兰州理工大学 |
| 推荐引用方式 GB/T 7714 | Liu, Tingting,Chen, Yuhong,Zhang, Meiling,et al. A first-principles study of gas molecule adsorption on borophene[J]. AIP ADVANCES,2017,7(12). |
| APA | Liu, Tingting.,Chen, Yuhong.,Zhang, Meiling.,Yuan, Lihua.,Zhang, Cairong.,...&Fan, Jiajia.(2017).A first-principles study of gas molecule adsorption on borophene.AIP ADVANCES,7(12). |
| MLA | Liu, Tingting,et al."A first-principles study of gas molecule adsorption on borophene".AIP ADVANCES 7.12(2017). |
| 条目包含的文件 | 下载所有文件 | |||||
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| Liu-2017-A first-pri（12502KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | 浏览 下载 | |
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