Interaction of CO, CO2, CSO, H2O, N2O, NO, NO2, O2, ONH, and SO2 gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3-9)

Karwan Wasman Qadir; Mohsen Doust Mohammadi; Firas K Mohamad Alosfur; Hewa Y Abdullah

doi:10.1007/s00894-024-06252-0

Interaction of CO, CO₂, CSO, H₂O, N₂O, NO, NO₂, O₂, ONH, and SO₂ gases onto BNNT(m,n)_x, (m = 3, 5, 7; n = 0, 3, 5, 7; x = 3-9)

J Mol Model. 2024 Dec 16;31(1):20. doi: 10.1007/s00894-024-06252-0.

Authors

Karwan Wasman Qadir^{1

2}, Mohsen Doust Mohammadi^{3

4}, Firas K Mohamad Alosfur⁵, Hewa Y Abdullah⁶

Affiliations

¹ Department of Physics, College of Education, Salahaddin University-Erbil, 44002, Erbil, Kurdistan Region, Iraq. karwan.qadir@su.edu.krd.
² Renewable Energy Technology Department, Erbil Technology College, Erbil Polytechnic University, 44001, Erbil, Kurdistan Region, Iraq. karwan.qadir@su.edu.krd.
³ School of Chemistry, College of Science, University of Tehran, Tehran, 14176, Iran.
⁴ Climate & Atmosphere Research Centre, The Cyprus Institute, 20 Konstantinou Kavafi Street, 2121, Nicosia, Cyprus.
⁵ Department of Physics, College of Science, University of Kerbala, Kerbala, Iraq.
⁶ Physics Education Department, Faculty of Education, Tishk International University, 44001, Erbil, Kurdistan Region, Iraq.

PMID: 39680253
DOI: 10.1007/s00894-024-06252-0

Abstract

Context: This research investigates two critical areas, providing valuable insights into the properties and interactions of boron nitride nanotubes (BNNTs). Initially, a variety of BNNT structures (BNNT(m,n)_x, where m = 3, 5, 7; n = 0, 3, 5, 7; x = 3-9) with different lengths and diameters are explored to understand their electronic properties. The study then examines the interactions between these nanotubes and several gases (CO, CO₂, CSO, H₂O, N₂O, NO, NO₂, O₂, ONH, and SO₂) to identify the most stable molecular configurations using the bee colony algorithm for global optimization. The primary findings highlight the impact of nanotube diameter on these properties. It was observed that smaller diameters result in a larger energy gap due to increased quantum confinement. Significant charge transfer, especially with CO, was detected, affecting the electronic structure of the nanotubes. The study highlighted that BNNTs exhibit the strongest adsorption tendencies for NO₂, O₂, and SO₂. These findings underscore the critical roles of nanotube diameter and charge transfer in sensor applications and demonstrate the comprehensive utility of various analytical methods in understanding BNNT-gas interaction mechanisms.

Methods: The research employs a comprehensive computational framework based on density functional theory (DFT). Various DFT methods, such as PBE0, B3LYP(GD3BJ), CAM-B3LYP, HSE06i, M06-2X, and ωB97XD functionals, are utilized along with the Def2tzvp basis set for the calculations. Structural optimizations are performed to ensure accuracy, and modifications to the energy gaps are analyzed using conceptual DFT. Additionally, Total Density of States (TDOS) analyses are conducted. Charge transfer mechanisms are investigated through Natural Bond Orbital (NBO) analysis. The interactions between gases and nanotubes are characterized at critical points using the Quantum Theory of Atoms in Molecules (QTAIM) framework.

Keywords: Adsorption; BNNT; DFT; NBO; QTAIM.