First-principles study of CH2O, CH4, Cl2, HCN, and CNCl gas adsorption behavior by h-BN boron site modification

Abstract

The potential application of metallic boron bit-doped hexagonal boron nitride monolayers (h-BN@M, M = Fe, Sn, Cu, Zn) as materials for the detection of hazardous gases (CH2O, CH4, Cl2, HCN, and CNCl) has been investigated based on the first nature principle. h-BN@Fe exhibits chemisorptive properties for the adsorption of HCN and CNCl and h-BN@Sn exhibits chemisorption and appropriate humidity resistance. The recovery time of HCN on the h-BN@Fe surface and CNCl on the h-BN@Sn surface was significantly shortened under the 392 K ultraviolet light attempt frequency. In the presence of an applied electric field, HCN and CNCl on the h-BN@Fe surface and CNCl on the h-BN@Sn surface showed adjustable recovery times. This suggests that it is possible to design gas sensing devices with good adsorption characteristics on metallic boron bit-doped hexagonal boron nitride monolayers. In the future, the performance of these materials for the detection of hazardous gases will be improved by changing their structure and composition.