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Title

Boron nitride nanocone as an adsorbent and senor for Ampicillin: A Computational Study

مقالات مروری و پژوهشی شیمی، دوره: 3، شماره: 3
Year: 1399
COI: JR_CHRL-3-3_003
Language: EnglishView: 74
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Authors

Zohreh Doroudi - Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, Iran
Mohammad Reza Jalali Sarvestani - Young Researchers and Elite Club, Yadegar-e-Imam Khomeini (RAH) Shahr-e-Rey Branch, Islamic Azad University, Tehran, Iran

Abstract:

In this research, the performance of boron nitride nanocone for the detection and removal of ampicillin was investigated by infra-red (IR), natural bond orbital (NBO), frontier molecular orbital (FMO) computations. The calculated values of adsorption energy showed the interaction of ampicillin with BN nanocone is experimentally possible. The calculated values of Gibbs free energy and thermodynamic equilibrium constant showed the adsorption process is spontaneous and irreversible. The calculated values of enthalpy changes and specific heat capacity showed ampicillin adsorption is exothermic and BN nanocone can be used for the construction of a new thermal sensor for the detection of ampicillin. The effect of temperature on the thermodynamic parameters was also evaluated and the results indicated ampicillin adsorption is more favorable in room temperature. The NBO results demonstrated in both of the studied configurations a monovalent chemical bond is formed between the nanostructure and the adsorbate and the interaction process is chemisorption. The DOS spectrums showed the bandgap of BN nanocone increased from 1.888 (eV) to 7.030 (eV) which proved this nanomaterial is an appropriate electrochemical sensing material for detection of ampicillin. Some important structural parameters such as dipole moment, electrophilicity, maximum charge capacity, chemical hardness and chemical potential were also calculated and discussed in detail.

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Paper COI Code

This Paper COI Code is JR_CHRL-3-3_003. Also You can use the following address to link to this article. This link is permanent and is used as an article registration confirmation in the Civilica reference:

https://civilica.com/doc/1170400/

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Doroudi, Zohreh and Jalali Sarvestani, Mohammad Reza,1399,Boron nitride nanocone as an adsorbent and senor for Ampicillin: A Computational Study,https://civilica.com/doc/1170400

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  • [1] I. Robinson, G. Junqua, R. Van Coillie and O. ...
  • [2] A. Ghauch, A. Tuqan and H. A. Assi, Antibiotic ...
  • [3] A. L. Spongberg and J. D. Witter, Pharmaceutical compounds ...
  • [4] E. Yabalak, Degradation of ticarcillin by subcritical water oxidation ...
  • [5] M. Ahmadi, T. Madrakian and A. Afkhami, Solid phase ...
  • [6] F. J. Benitez, J. L. Acero, F. J. Real, ...
  • [7] S. M. Mitchell, J. L. Ullman, A. L. Teel ...
  • [8] Y. Ji, Y. Shi, W. Dong, X. Wen, M. ...
  • [9] R. S. Bangari and N. Sinha, Adsorption of tetracycline, ...
  • [10] B. H. Hameed, A. M. Din and A. L. ...
  • [11] E. Alvarez-Ayuso, A. Garcıa-Sánchez and X. Querol, Purification of ...
  • [12] Y. Yao, B. He, F. F. Xu and X. ...
  • [13] S. Zeng, K. Tang, T. Li and Z. Liang. ...
  • [14] A. K. Rahardjo, M. J. J. Susanto, A. Kurniawan, ...
  • [15] P. Del Vecchio, N. K. Haro, F.S. Souza, N. ...
  • [16] F. S. Souza and L. A. Féris, Consumption-based approach ...
  • [17] X. Weng, W. Cai, R. Lan, Q. Sun and ...
  • [18] V. Nairi, L. Medda, M. Monduzzi and A. Salis, ...
  • [19] S. Yu, X. Wang, H. Pang, R. Zhang, W. ...
  • [20] S. N. Naess, A. Elgsaeter, G. Helgesen and K. ...
  • [21] M. Mirzaei, M. Yousefi and M. Meskinfam, Chemical shielding ...
  • [22] Y. Li, Y. Tian, Ch. Yang, K. Cai and ...
  • Nano, 10 (2015) 1550097. ...
  • [23] G. Lian, X. Zhang, S. Zhang, D. Liu, D. ...
  • [24] X. Zhang, G. Lian, S. Zhang, D. Cui and ...
  • [25] nanotube Modeler J. Crystal. Soft., 2014 software. ...
  • [26] GaussView, Version 6.1, R. Dennington, T. A. Keith, J. ...
  • [27] Gaussian 16, Revision C.01, M. J. Frisch, G. W. ...
  • [28] N. M. O'Boyle, A. L. Tenderholt, K. M. Langner, ...
  • [29] R. Ahmadi, M. R. Jalali Sarvestani, Adsorption of Tetranitrocarbazole ...
  • [30] M. R. Jalali Sarvestani, R. Ahmadi, Adsorption of TNT ...
  • [31] M. R. Jalali Sarvestani, M. Gholizadeh Arashti, B. Mohasseb, ...
  • [32] M. R. Jalali Sarvestani, R. Ahmadi, Investigating the Complexation ...
  • [33] M. R. Jalali Sarvestani, R. Ahmadi, Adsorption of Tetryl ...
  • [34] S. Majedi, F. Behmagham, M. Vakili, Theoretical view on ...
  • [35] H. G. Rauf, S. Majedi, E. A. Mahmood, M. ...
  • [36] R. A. Mohamed, U. Adamu, U. Sani, S. A. ...
  • [37] S. Majedi, H. G. Rauf, M. Boustanbakhsh, DFT study ...
  • [38] R. Moladoust, Sensing performance of boron nitride nanosheets to ...
  • [39] M. R. Jalali Sarvestani, Z. Doroudi, Fullerene (C20) as ...
  • [40] S. Majedi, F. Behmagham, M. Vakili, Theoretical view on ...
  • [41] M. R. Jalali Sarvestani, S. Majedi, A DFT study ...

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Type of center: Azad University
Paper count: 4,594
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