Electronic sensor for sulfide dioxide based on AlN nanotubes: a computational study.
Single-walled aluminum nitride nanotubes (AlNNTs) are introduced as an electronic sensor for detection of sulfur dioxide (SO₂) molecules based on density functional theory calculations. The proposed sensor benefits from several advantages including high sensitivity: HOMO-LUMO energy gap of the AlNNT is appreciably sensitive toward the presence of SO₂ so that it decreases from 4.11 eV in the pristine tube to 1.01 eV in the SO₂-adsorbed form, pristine application: this nanotube can detect the SO₂ molecule in its pristine type without manipulating its structure through doping, chemical functionalization, making defect, etc., short recovery time: the adsorption energy of SO₂ molecule is not so large to hinder the recovery of AlNNTs and therefore the sensor will possess short recovery times, and good selectivity: the tube can selectively detect the SO₂ molecule in the presence of several molecules such as H₂O, CO, NH₃, HCOH, CO₂, N₂, and H₂.
Department of Chemistry, Shahid Rajaee Teacher Training University, P.O. Box 16875-163, Tehran, Iran.
Javad
J
Beheshtian
Mohammad T
MT
Baei
Ali Ahmadi
AA
Peyghan
Zargham
Z
Bagheri
D000327:Adsorption; D017607:Aluminum Compounds / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D008958:Models, Molecular; D043942:Nanotubes / Q000737:chemistry*; D013458:Sulfur Dioxide / Q000032:analysis*; D013816:Thermodynamics
D017607:Aluminum Compounds; D013458:Sulfur Dioxide; C052045:aluminum nitride