Sertraline Adsorption on the Surface of BN Nanocluster: A Comprehensive Theoretical Study
نویسندگان
1 Department of Agriculture, Minab Higher Education Centre, University of Hormozgan, Bandar Abbas, Iran
2 Department of Chemistry, Faculty of Natural Sciences and Agriculture, Nakhchivan State University, Nakhchivan, Azerbaijan
3 Azerbaijan State Pedagogical University, AZ 1000, U. Hajibekova St.68, Baku, Azerbaijan
4 Department of Organic Chemistry, Baku State University, Azerbaijan
5 Faculty of Allied Medical Sciences, Hourani Center for Applied Scientific Research, Al-Ahliyya Amman University, Amman, Jordan
6 Department of Chemistry, Payame Noor University, Tehran, Iran
7 Department of Chemistry, Payame Noor University, Tehran, Iran
8 Young Researchers and Elite Club, YI.C., Islamic Azad University, Tehran, Iran
doi
10.22034/nmrj.2025.04.008چکیده
This research explored the capability of the boron nitride nanocluster (B12N12) to act as an efficient adsorbent and sensor for detecting and removing the antidepressant drug sertraline (ST) using density functional theory (DFT) calculations. The study examined the interaction between ST and B12N12 in different orientations, finding that the nanocluster has a stronger attraction to the chlorine atoms in ST. The negative values of adsorption energy, Gibbs free energy changes, and enthalpy changes indicate that the interaction is experimentally achievable, spontaneous, and exothermic. Additional analysis evaluated temperature effects and the role of water as a solvent, revealing that adsorption is more effective at lower temperatures and remains feasible in aqueous environments. Furthermore, the bandgap of B12N12, initially 6.664 eV, was significantly reduced to 4.963 eV after ST adsorption, representing a 25.530% decrease and a marked improvement in electrical conductivity. These results highlight B12N12 as a promising material for applications in sertraline detection and removal, serving as both an adsorbent and a sensor.
