Yang‐Xin Yu
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 Be 2 P 4 ( h ‐Be 2 P 4 ) monolayer as a new sensor material for toxic gases. Adsorption properties of 10 target gases (CO, NO, NO 2 , SO 2 , H 2 S, NH 3 , PH 3 , AsH 3 , COCl 2 , and HCN) and three environmental gases (N 2 , CO 2 , and H 2 O) are investigated. The results demonstrate that the h ‐Be 2 P 4 ‐based sensor behaves with significant sensitivity, high selectivity, short recovery time, and fine adsorption stability for all target gases in the presence of CO 2 and N 2 . The presence of H 2 O decreases the selectivity partially. Nevertheless, the LODs imply that the h ‐Be 2 P 4 ‐based sensor can only detect six target gases in increased LOD order: NO 2 < NH 3 < HCN < SO 2 < CO < PH 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 NO 2 , NH 3 , 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 NO 2 , NH 3 , and HCN.