A density functional theory investigation on the Ag-decorated boron nitride nanosheet as an isoniazid drug sensor

We employed density functional B3LYP to inspect the impact of Ag-decoration on a BN nanosheet sensing performance in detection of isoniazid drug. The interaction of the pristine BN nanosheet with isoniazid was found to be weak, and the sensing response is about 2.4. Decorating an Ag atom into the BN nanosheet surface increases the adsorption energy of isoniazid from − 17.6 to − 95.7 kJ/mol. The sensing response significantly rises to 79.1 by Ag-decoration. A short recovery time of 4.9 s is found for the isoniazid desorption from the Ag-decorated BN nanosheet surface at 298 K. The water solvent reduces adsorption energy of isoniazid to − 77.3 kJ/mol. Finally, we found that Ag-decorated BN nanosheet may be promising and highly sensitive isoniazid sensor. Graphical abstract: [Figure not available: see fulltext.]