Selective adsorption and dissociation of NO, NO2, and N2O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts

Akbar Hassanpour; Maedeh Kamel; Saeideh Ebrahimiasl; Abdol Ghaffar Ebadi; Sattar Arshadi; Zahra Ghulinezhad Ahangari

doi:10.1007/s00894-021-04981-0

Selective adsorption and dissociation of NO, NO₂, and N₂O molecules on Si-doped haeckelite boron nitride nanotube: an investigation for sensitive molecular sensors and catalysts

J Mol Model. 2021 Dec 10;28(1):6. doi: 10.1007/s00894-021-04981-0.

Authors

Akbar Hassanpour¹, Maedeh Kamel², Saeideh Ebrahimiasl^{3

4}, Abdol Ghaffar Ebadi⁵, Sattar Arshadi⁶, Zahra Ghulinezhad Ahangari⁶

Affiliations

¹ Department of Chemistry, Marand Branch, Islamic Azad University, Marand, Iran.
² Department of Chemistry, Payame Noor University, 19395-4697, Tehran, Iran. phd.kamel.m@pnum.ac.ir.
³ Department of Chemistry, Ahar Branch, Islamic Azad University, Ahar, Iran.
⁴ Industrial Nanotechnology Research Center, Tabriz Branch, Islamic Azad University, Tabriz, Iran.
⁵ Department of Agriculture, Jouybar Branch, Islamic Azad University, Jouybar, Iran.
⁶ Department of Chemistry, Payame Noor University, 19395-4697, Tehran, Iran.

PMID: 34889992
DOI: 10.1007/s00894-021-04981-0

Abstract

The current study describes the investigation of the adsorption NO, N₂O, and NO₂ on haeckelite boron nitride nanotube doped with Si (Si-doped haeck-BNNT) by means of density functional theory calculation (DFT). The obtained results confirmed the energetic stability of the optimized geometries and revealed that the adsorption of the gas molecules with the nanotube sidewall is a spontaneous process. The calculated work function of Si-doped haeck-BNNT in the presence of gas molecules is greater than that of a bare Si-doped haeck-BNNT sheet. The energy gap of the Si-doped haeck-BNNT is sensitive to the adsorption of the gas molecules, which implies possible future applications in gas sensors. For most of the adsorption configurations studied, the adsorption energies for the Si_B-doped haeck-BNNT are higher than those for Si_N-doped haeck-BNNTones. The N₂O gas molecule is totally dissociated into N₂ and O species through the adsorption process, while the other gas molecules retain their molecular forms. Thus, the Si_N-doped haeck-BNNT is a likely catalyst for dissociation of the N₂O gas molecule. Our findings divulge promising potential of the doped haeck-BNNT as a highly sensitive molecular sensor for NO and NO₂ detection and a catalyst for N₂O dissociation.

Keywords: Adsorption; Density-functional theory; Haeckelite boron nitride nanotube; Pollutant gases.