Detection of phenol by defective inorganic BN nanosheet: A DFT study

Abstract The phenol interaction with a pristine BNM and defected BNM (D-BNM) is investigated by DFT calculations to explain the origin of the experimental observations at a molecular level. We found that the phenol preferentially adsorbs via its oxygen atom on a B atom of the pristine or defected BNM (D-BNM) with adsorption energy of -6.4 or -18.1 kcal/mol. It was found that the work function, electrical conductance, and HOMO-LUMO gap of the pristine BNM are not sensibly changed by the phenol adsorption, in agreement with the experimental results. By the adsorption of phenol on the D-BNM, the conductance of phenol/D-BNM complex is predicted to be 106.6 times higher than that of a bare D-BNM. Thus, the D-BM can generate an electronic signal at the presence of phenol, being a promising electronic sensor as shown experimentally. This phenomenon is interpreted on the basis of orbital, chemical, and structural analyses. The recovery time is 0.18 s for the phenol desorption from the D-BNM surface, representing a short time.