Adsorption of gas molecules on armchair AlN nanoribbons with a
发布时间：2025-04-30
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- 发布时间：
- 2025-04-30
- 论文名称：
- Adsorption of gas molecules on armchair AlN nanoribbons with a
- 发表刊物：
- Mater. Chem. Phys.
- 摘要：
- In this paper, the adsorption of gas molecules (CO, NO, O2, CO2, and NO2) on armchair aluminum nitride
nanoribbons (AAlNNRs) with a dangling bond defect has been investigated by density functional theory.
For all the studied systems, the adsorption geometries, adsorption energies, charge transfer, and electronic
structures are discussed. The adsorption energies of O2, NO2, and CO2 are -1.53, -2.24, and -2.88 eV,
respectively, corresponding to strong chemisorption. While for CO and NO, the adsorptions are between
weak chemisorption and strong physisorption. Moreover, the magnetic property of defective AAlNNR are
sensitive to the adsorption of NO2. Therefore, based on the obtained results, AAlNNRs with a dangling
bond defect is promising for using in gas sensor devices to detect NO2.
- 合写作者：
- Guodong Sun , Peng Zhao, Wenxue Zhang , Hui Li , Cheng He*
- 卷号：
- 2016,186
- 页面范围：
- 304
- 是否译文：
- 否
- 发表时间：
- 2016-12-01