Adsorption of 13 Gases on h-Be2P4 Nanosheet and Its Possibility to Effectively Detect Toxic Gases.

Sensor materials with significant sensitivity, selectivity, and limit of detection (LOD) play a crucial role in monitoring and control of industrial process and environmental pollution. Herein density functional theory and ab initio molecular dynamics simulation are used to identify a hexagonal Be2P4 (h-Be2P4) monolayer as a new sensor material for toxic gases. Adsorption properties of 10 target gases (CO, NO, NO2, SO2, H2S, NH3, PH3, AsH3, COCl2, and HCN) and three environmental gases (N2, CO2, and H2O) are investigated. The results demonstrate that the h-Be2P4-based sensor behaves with significant sensitivity, high selectivity, short recovery time, and fine adsorption stability for all target gases in the presence of CO2 and N2. The presence of H2O decreases the selectivity partially. Nevertheless, the LODs imply that the h-Be2P4-based sensor can only detect six target gases in increased LOD order: NO2 3 2 3 at 298.15 K. The low detection limits are found to be 7.3 × 10-10, 2.14 × 10-6, and 14 ppm for NO2, NH3, and HCN, respectively, which are substantially lower than half of the corresponding immediately dangerous to life or health (IDLH) limits, demonstrating an excellent sensor performance to detect NO2, NH3, and HCN.