A Theoretical Investigation on NO Reduction over B12N12 and B11N12C Nanocages

Document Type : Research Article


Department of Chemistry, Faculty of Basis Sciences, University of Maragheh, Maragheh, I.R. IRAN


Today, air pollution is one of the important environmental problems in most developing countries. In this paper, using density functional theory calculations, the mechanism of NO reduction is investigated over B12N12 and B11N12C nanocages. The proposed pathway for this reaction is as 2NO → N2O + Oads and Oads + N2O → N2 + O2. The results indicate that C-doping increases the surface reactivity of B12N12 nanocage. The activation energies and calculated thermodynamic parameters show that the B11N12C nanocage has a better catalytic activity than B12N12, which could be due to the presence of doped carbon atom in this structure.


Main Subjects

[1] Kroto H.W., Health J.R., O’Brien S.C., Curl R.F., Smalley R.E.,C60: Buckminsterfullerene, Nature, 318: 162-163 (1985).
[2] Shukla M.K., Dubey M., Zakar E., Namburu R., Leszczynski J., Interaction of Nucleic Acid Bases and Watson–Crick Base Pairs with Fullerene: Computational Study, Chem. Phys. Lett., 493: 130-134 (2010).
[3] Czochara R., Ziaja P., Piotrowski P., Pokrop R., Litwinienko G., Fullerene C60 as an Inhibitor of High Temperature Lipid Oxidation, Carbon, 50: 3943-3946 (2012).
[4] Tóth É., Bolskar RD., Borel A., González G., Helm L., Merbach A.E., Sitharaman B., Wilson L.J., Water-Soluble Gadofullerenes: Toward High-Relaxivity, pH-Responsive MRI Contrast Agents,
J. Am. Chem. Soc., 127: 799-805 (2005).
[5] Koi N., Oku T., Hydrogen Storage in Boron Nitride and Carbon Clusters Studied by Molecular Orbital Calculations, Solid State Commun., 131: 121-124 (2004).
[6] Xin-Xin T., Fu-Qiang Z., Rui-Juan F., Hai-Shun W., Stability of B28N28 Alternant Cages and Their Dependence on Bonds between Squares, Acta Phys. Chim. Sin., 22: 937-941( 2006).
[7] Yong Y., Liu K., Song B., He P., Wang P., Li H., Coalescence of BnNn Fullerenes: A New Pathway to Produce Boron Nitride Nanotubes with Small Diameter, Phys. Lett. A, 376: 1465-1467 (2012)
[8] Sun Q., Wang Q., Jena P., Storage of Molecular Hydrogen in B−N Cage: Energetics and Thermal Stability, Nano Lett., 5: 1273-1277 (2005).
[9] Oku T., Nishiwaki A., Narita I., Formation and Atomic Structure of B12N12 Nanocage Clusters Studied by Mass Spectrometry and Cluster Calculation, Sci. Tech. Adv. Mater., 5: 635-638 (2004).
[10] Strout D.L., Structure and Stability of Boron Nitrides: Isomers of B12N12, J. Phys. Chem. A, 104: 3364-3366 (2000).
[12] Esrafili M.D., Nurazar R., Methylamine Adsorption and Decomposition on B12 N12 Nanocage: A Density Functional Theory Study, Surf. Sci., 626: 44-48 (2014).
[15] Gonçalves R.D., Azevedo S., Moraes F., Machado M., Energetic Stability of Boron Nitride Nanostructures Doped with one Carbon Atom, Int. J. Quantum Chem., 110: 1778-1783 (2010).
[16] Wu H.Y., Fan X.F., Kuo J.-L., Deng W.-Q., Carbon Doped Boron Nitride Cages as Competitive Candidates for Hydrogen Storage Materials, Chem. Commun.,46: 883-885 (2010).
[17] Wu H., Fan X., Kuo J.-L., Metal Free Hydrogenation Reaction on Carbon Doped Boron Nitride Fullerene: A DFT Study on the Kinetic Issue, Int. J. Hydrogen Energy, 37: 14336-14342 (2012).
[18] Esrafili M.D., Nurazar R., Potential of C-Doped Boron Nitride Fullerene as a Catalyst for Methanol Dehydrogenation, Comput. Mater. Sci., 92: 172-177 (2014).
[19] Zhao F., Wang Y., Zhu M., Kang L., C-Doped Boron Nitride Fullerene as a Novel Catalyst for Acetylene Hydrochlorination: a DFT Study, RSC Adv., 5: 56348-56355 (2015).
[20] Cheremisinoff P. N., "Air Pollution Control and Design for Industry", CRC Press, New York (1993).
[21] Frisch M.J., Trucks G., Schlegel H., "Gaussian 09", Revision A. 1, Gaussian Inc., Wallingford, CT (2009).
[22] Zhao, Y., Truhlar, D.G., Density Functionals with Broad Applicability in Chemistry, Acc. Chem. Res., 41: 157-167 (2008)
[23] Reed A.E., Curtiss L.A., Weinhold F., Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint, Chem. Rev., 88: 899-926 (1988)
[24] اسماعیل وصالی؛ زهرا امیرزاده؛ خدیجه دیده بان؛ مطالعه برهمکنش منوترپن‌های خطی با نانو ذره بورنیترید (B12N12)، نشریه شیمی و مهندسی شیمی ایران، (4)35: 11 تا 19 (1395).
[25] Yourdkhani S., Korona T., Hadipour N.L., Structure and Energetics of Complexes of B12N12 with Hydrogen Halides: SAPT (DFT) and MP2 Study, J. Phys. Chem. A, 119: 6446-6467 (2015).
[26] Chigo-Anota E., Escobedo-Morales A., Hernández-Cocoletzi H., López J. L. Nitric Oxide Adsorption on Non-Stoichiometric Boron Nitride Fullerene: Structural Stability, Pphysicochemistry and Drug Delivery Perspectives, Physica E, 74: 538-543 (2015).