The B3S monolayer as a two-dimensional material for seeing of HCHO molecules as environmental and water pollutants

Abstract

The search for appropriate materials for detecting formaldehyde (HCHO) as an environmental and water pollutant is of significant scientific and practical importance. By utilizing DFT calculations, we delved into the adsorption behavior, gas-sensing, and electronic properties of HCHO and commonly occurring HCHO on the B3S monolayer to take full advantage of its potential as an HCHO molecule sensor. All possible sites on the surface of the B3S monolayer were examined in order to find the most stable location for the absorption of HCHO. The most stable absorption location for HCHO on B atom was determined with an absorbed energy of −1.319 eV. In the process of HCHO absorption, the work function of B3S monolayer decreased from 4.429 to 3.601 eV. Also, the amount and sign of the charge transfer (0.3709 e) indicates that the charge is transferred from HCHO to the B3S monolayer surface. All of these findings point to the B3S monolayer being an outstanding material for HCHO detection. This study offers valuable insights into HCHO interaction that can aid in the development of 2D materials toward gas sensing in the future.