Computational Modelling of Boron Nitride Nanosheet for Detecting and Trapping of Water Contaminant

Boron nitride (BN) is environment friendly chemical compound extracted from identical numbers of boron (B) and nitrogen (N) atoms. This research wants to evaluate the efficiency of BN nanosheet for removing of water contaminant. The changes of charge density (Q) have shown a more important charge transfer toward BN nanosheet which acts as the electron acceptor while CH 3 OH, CHBr 2 , NaOH and NH 3 molecules act as the electron donors. Based on nuclear quadrupole resonance analysis, BN nanosheet represent s enough capability for adsorbing CH 3 OH, CHBr 2 , NaOH and NH 3 through electric potential values of hydrogen, carbon, nitrogen, oxygen, bromine and boron atoms during adsorption of organic molecule (adsorbate) on BN nanosheet (adsorbent). Besides, NMR spectroscopy exhibited the remarkable peaks around carbon, nitrogen, oxygen and bromine atoms through the adsorption procedure of CH 3 OH, CHBr 2 , NaOH and NH 3 on the BN nanosheet with the fluctuations in the chemical shielding behaviors of isotropic and anisotropy attributes. All the measured thermodynamic parameters extracts from IR spectrums have exhibit the most stability energy for CHBr 2 and CBr 2 –BN. This work can evaluate the adsorption of different organic contaminants of CH 3 OH, CHBr 2 , NaOH and NH 3 on the BN-based nanosheet and correspondingly can introduce helpful information for using this nanomaterial in water treatment.