Boron Nitride Nanocone BNNC Induced with Chlorophyll like Active Site: A Selective Sensor for Oxygen

Document Type : Research Article


School of Chemical Engineering, Iran University of Sciences & Technology, Tehran, I.R. IRAN


In this study, the structural and electronic properties of a boron nitride nanocone (BNNC) with 120° disclination were investigated using density functional theory calculations. In the considered model, there are one tetragonal ring and 56 hexagonal rings, with the mouth of nanocone saturated by the hydrogen atoms. In the second step, with making defect in boron nitride nanocone and transverse cutting on its apex, the structure similar to porphyrin was induced in preliminary boron nitride nanocone and the P-BNNC compound was produced. In the third step, the Mg2+ ion was placed in the center of the produced core in P-BNNC and the chlorophyll like structure (Mg- P-BNNC) was formed. In the final step, the interactions between CO2, CO, H2 and O2 gas molecules and the exterior and interior surface of Mg- P-BNNC compound was studied. The CO2 and H2 gas molecules adsorbed only on the Mg metal atom on the exterior site but, the CO molecule was adsorbed from both the exterior and interior site of Mg- P-BNNC. However, the O2 gas molecule has high adsorption only from the interior site of Mg- P-BNNC.  With the adsorption of CO2, CO and H2 gases on Mg- P-BNNC, the band gap is approximately constant and so, the conductivity of Mg- P-BNNC molecule has not significantly changed. The noticeable point is that the amount of Mg- P-BNNC band gap, as well as conductivity, has significant change with the adsorption of O2 gas on its interior site. So, the Mg- P-BNNC is the good and selective sensor for the O2 gas in the presence of CO2, CO and H2 gases. The Density of State (DOS) and Natural Bond Orbital (NBO) calculations have confirmed the above results.


Main Subjects

[3]  Davarnejad R., Mohammad Niza N., Arpanahzadeh S., Zakeri M. Supercritical Fluid Extraction of β-Carotene from Crude Palm Oil Using CO2 in a Bubbler Extractor: Mass Transfer Study, Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 33(4): 79-87(2014)
[4] Darroudi A., Eshghi H., Rezaeian S., Chamsaz M., Bakavoli M., Haghbeen K., Hosseiny A. A Novel Carbon Paste Electrode for Potentiometric Determination of Vanadyl Ion. Iranian Journal of Chemistry and Chemical Engineering (IJCCE), 34(4): 89-96 (2015).
[6] Cumings J., Zettl A., Field Emission and Current-Voltage Properties of Boron Nitride Nanotubes. Solid State Communications, 129(10):661-4 (2004).
[7] بلبل امیری، محدثه ؛ ارشدی، ستار ؛ عزیزی، زهرا، بررسی برهم کنش گاز خردل بر روی نانولوله­های آلومینیوم ـ نیترید زیگزاگ (4،0)، (5،0) و (6،0)، نشریه شیمی و مهندسی شیمی ایران، (4)33: 31 تا 41 (1393).
[10] Machado M., Piquini P., Mota R., Electronic Properties of Selected BN Nanocones, Materials Characterization, 50(2):179-82 (2003).
[11] Machado M., Piquini P., Mota R., Charge Distributions in BN Nanocones: Electric Field and Tip Termination Effects, Chemical Physics Letters, 392(4):428-32 (2004).
[12] Azevedo S. Stability and Electronic Structure of BN Negative Disclination, Journal of Solid State Chemistry, 178(10):3090-4 (2005).
[13] Xue-Song L., Dian-Qiang C., Bo Z., Jian-Lin Y., Purification of Yard-Glass Shaped Boron Nitride Nanotubes, Iranian Journal of Chemistry and Chemical Engineering (IJCCE)., 33(1): 29-36 (2014).
[15] Vessally E., Behmagham F., Massoumi B., Hosseinian A., Edjlali L. Carbon Nanocone as an Electronic Sensor for HCl Gas, Quantum Chemical Analysis, 134:40-47 (2016)
[18] قلیزاده، اعظم ؛ شاهرخیان، سعید ؛ ایرجی زاد، اعظم ؛ مهاجرزاده، شمس الدین ؛ وثوقی، منوچهر؛ اندازه‌گیری گلوتامات با استفاده از حسگر زیستی بر پایه نانولوله‌های کربنی عمودی،نشریه شیمی و مهندسی شیمی ایران، (4)32: 33 تا 36 (1392).
[19] Yazdian F., Shojaosadati S.A., Nosrati M., Pesaran Hajiabbas M., Malek Khosravi K. On-Line Measurement of Dissolved Methane Concentration During Methane Fermentation in a Loop Bioreactor, Iranian Journal Chemistry and Chemical Engineering (IJCCE), 28(4):84-93 (2009).
[20] Rasoolzadeh M., Fatemi S., Gholamhosseini M., Moosaviyan M.A. Study of Methane Storage and Adsorption Equilibria in Multi-Walled Carbon Nanotubes, Iranian Journal Chemistry and Chemical Engineering (IJCCE),  27(3):127-134 (2008).
[22] Gaussin 09, Revision E.01, Frisch, M. J.; Gaussian, Inc., Wallingford CT, (2009).