| NH3在硼纳米管表面吸附的密度泛函理论研究 |
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| 引用本文： | 刘昌辉,梁国俊,李妍璐,程秀凤,赵显. NH3在硼纳米管表面吸附的密度泛函理论研究[J]. 高等学校化学学报, 2021, 42(7): 2263. DOI: 10.7503/cjcu20200862 |
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| 作者姓名： | 刘昌辉 梁国俊 李妍璐 程秀凤 赵显 |
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| 作者单位： | 山东大学晶体材料研究所,晶体材料国家重点实验室,济南250100;山东大学光学高等研究中心,青岛266237 |
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| 摘 要： | 利用密度泛函理论研究了NH3在完整和含有缺陷的硼纳米管上的吸附行为以及相关电子性质. 计算结果表明, 对于α硼纳米管, 在不同的直径和手性条件下, NH3均倾向于吸附在配位数为6的顶位上. 电子结构计算结果表明, NH3能够吸附在纳米管表面主要是由于N和B原子产生了较强的相互作用. 表明硼纳米管是一种潜在的NH3气气敏材料.
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| 关 键 词： | 密度泛函理论 氨气 硼纳米管 吸附 |
| 收稿时间： | 2020-12-11 |
Density Functional Theory Study of NH3 Adsorption on Boron Nanotubes |
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| LIU Changhui,LIANG Guojun,LI Yanlu,CHENG Xiufeng,ZHAO Xian. Density Functional Theory Study of NH3 Adsorption on Boron Nanotubes[J]. Chemical Research In Chinese Universities, 2021, 42(7): 2263. DOI: 10.7503/cjcu20200862 |
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| Authors: | LIU Changhui LIANG Guojun LI Yanlu CHENG Xiufeng ZHAO Xian |
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| Affiliation: | 1.Institute of Crystal Matierials，State Key Laboratory of Crystal Materials，Shandong University，Jinan 250100，China;2.Center for Optics Research and Engineering，Shandong University，Qingdao 266237，China |
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| Abstract: | The adsorption behavior and related electronic properties of NH3 on perfect and defective boron nanotubes were investigated via density functional theory. The results show that for α-type boron nanotubes， NH3 is more likely to be adsorbed at the top position with the coordination number of 6 under different diametral and chiral conditions. The electronic structure calculation results show that the strong interaction between N and B atoms is the dominant reason for the stably adsorption of NH3 on the surface of boron nanotubes. It indicates that boron nanotubes are one of the potential NH3 gas sensitive materials. |
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| Keywords: | Density functional theory NH3 Boron nanotube Adsorption |
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