Sensing properties of pristine, Al-doped, and defected boron nitride nanosheet toward mercaptans: a first-principles study

The adsorption of mercaptans on pristine, Al-doped, and mono-vacancy and Stone-Wales defected hexagonal boron nitride (h-BN) nanosheets was studied by the density functional theory method at the wB97X-D/6-311G(d) level of theory. Two types of mercaptans (i.e., methyl and ethyl mercaptan) were chosen as the adsorbates. No adsorption was observed on the pristine and defected h-BN nanosheet except for the B-vacancy defected h-BN nanosheet of which the adsorption was exothermic. In the case of the Al-doped h-BN nanosheet with substituted boron and nitrogen defect sites, not only was adsorption observed for both methyl and ethyl mercaptan but also the adsorption was exothermic. It was suggested that the Al-doped h-BN nanosheet and B-vacancy defected h-BN nanosheet could be a potential resource for adsorbing mercaptans. The electronic properties of all kinds of the studied h-BN nanosheets and the adsorption configuration of mercaptans on them were reported.