Adsorption of gas molecules on armchair AlN nanoribbons with a

Release Time:2025-04-30  Hits:

• Date:2025-04-30
• Title of Paper:Adsorption of gas molecules on armchair AlN nanoribbons with a
• Journal:Mater. Chem. Phys.
• Summary: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.
• Co-author:Guodong Sun , Peng Zhao, Wenxue Zhang , Hui Li , Cheng He*
• Volume:2016,186
• Page Number:304
• Translation or Not:No
• Date of Publication:2016-12-01