Quantum chemical description of formaldehyde (HCHO), acetaldehyde (CH3CHO) and propanal (CH3CH2CHO) pollutants adsorption behaviors onto the bowl-shaped B36 nanosheet

The potential applicability of newly synthesized B-36 nanosheet as a chemical sensor for formaldehyde (HCHO), acetaldehyde (CH3CHO) or propanal (CH3CH2CHO) pollutants detection is investigated by employing DFT calculations. The results indicate that although these pollutant molecules weakly interact with concave or convex sides of nanosheet, it remarkably adsorbed at the edge of B-36 nanosheet. Indeed, the adsorption of one to six pollutant molecules at the edge of B-36 nanosheet is considered to investigate adsorption capacity. The results reveal that the adsorption energies and electronic properties are affected by the number of adsorbed pollutant molecules. The B-36 nanosheet is introduced as a chemical sensor for HCOH, CH3CHO or CH3CH2CHO detection due to producing an electrical signal which is sensitive to their concentration.