Boron nitride nanotube (BNNT) as a sensor of hydroperoxyl radical (HO2): A DFT study
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- 作者：Mohammad Solimannejad…
- 关键词：BNNT ; HO2 radical ; HOMO–LUMO gap ; DFT ; Gas sensor
- 刊名：Journal of the Iranian Chemical Society
- 出版年：2017
- 出版时间：February 2017
- 年：2017
- 卷：14
- 期：2
- 页码：471-476
- 全文大小：
- 刊物主题：Analytical Chemistry; Inorganic Chemistry; Physical Chemistry; Biochemistry, general; Organic Chemistry;
- 出版者：Springer Berlin Heidelberg
- ISSN：1735-2428
- 卷排序：14
文摘
In this present study, the adsorption behavior of HO2 radical on the exterior surface of (5, 0) zigzag boron nitride nanotube (BNNT) has been investigated. The electronic structures and geometries of studied complexes were calculated at B3LYP-D3/6-31++G (d, p) computational level. The value of adsorption energy for the most stable configuration (A) is obtained −0.68 eV, indicating physisorption process. Meaningful change of HOMO–LUMO gap after adsorption confirming BNNT can be introduced as a promising sensor for sensing of HO2 radical.