The rapid advancement of industry leads to substantial emissions of harmful gases, rendering air quality monitoring an essential requirement. This study investigates the adsorption and sensing properties of pristine and two Ni‐modified WSe 2 monolayers (Ni‐doped and Ni‐substituted) for four gases (N 2 O, CO, HCN, and HCHO) using density functional theory calculations, while evaluating their potential applications as gas sensors. The gas adsorption process was analyzed by adsorption energy, charge transfer, adsorption distance, density of states (DOS), band structure, and molecular orbitals. The findings show that both Ni‐modified WSe 2 samples exhibit high adsorption capacity for all four gases, qualifying them for use as gas sensors. Ni‐WSe 2 (Ni‐substituted) is appropriate as a sensing and desorption material for N 2 O, according to a thorough examination of sensitivity and desorption time. Theoretically, this work is important for investigating the development and use of gas‐sensitive materials based on WSe 2 .
Zhu et al. (Wed,) studied this question.