A study of B12N12 nanocage as potential sensor for detection and reduction of 2,3,7,8-tetrachlorodibenzodioxin
The adsorption of the 2,3,7,8-tetrachlorodibenzodioxin (TCDD) molecule on the B12N12 nanocage (B12N12-NC) was studied by M06-2X/6-31++G** method. There are three sites for TCDD adsorption on B12N12-NC. The B–B atom pair in six-membered rings (B(6MR)–B(6MR)) of B12N12-NC is the preferable adsorption site. When TCDD approaches the B12N12 nanocage, electronic exchange between them occurs, and TCDD is converted to 3,4-dichlorophenol, 3-chloroprop-2-en-1-ol, and 1-chloroprop-1-ene. The HOMO/LUMO energy, energy gaps (E g), thermodynamic properties, and structural deformation are calculated by DFT methods. The lowest value of E g (3.796 eV) was obtained for TS-3 (the first transition state of conversion of intermediate 3,4-dichlorophenol to 3-chloroprop-2-en-1-ol and 1-chloroprop-1-ene). The Gibbs free energy and heat of reactions are negative; therefore, these reactions are favorable and spontaneous and make B12N12-NC suitable as nanosensor for TCDD detection and reduction.
Unable to display preview. Download preview PDF.
- 5.Gharib, A., Vojdanifard, L., Noroozi Pesyan, N., et al., Bulg. Chem. Commun., 2014, vol. 46, no. 4, pp. 667–679.Google Scholar
- 9.Mazhdi, M., Saydi, J., and Mazhdi, F., Int. J. Bio-Inorg. Hybr. Nanomater., 2013, vol. 2, no. 1, pp. 295–302.Google Scholar
- 13.Noei, M., Asadi, H., Salari, A.A., and Hosseini Mahjoob, S.M.R., Indian J. Fundam. Appl. Life Sci., 2014, vol. 4, no. 2, pp. 679–-685.Google Scholar
- 14.Beheshtian, J., Peyghan, A.A., and Bagheri, Z., Sens. Actuators B: Chemical, 2012, vols. 171–172, pp. 846–852.Google Scholar
- 17.Ahmadi Peyghan, A. and Soleymanabadi, H., Curr. Sci., 2015, vol. 108, no. 10, pp. 1910–1914.Google Scholar
- 27.Ahmadi, R. and Pirahan-Foroush, M., Ann. Med. Health Sci. Res., 2014, vol. 12, pp. 39-43.Google Scholar