Transition metal doped graphdiyne like BN monolayer a promising 2D material for reusable SO2 gas with a high selectively

• SO 2 sensing TM supported on g-BNNSs was investigated by DFT calculation . • Rh- g-BNNSs monolayer exhibits ideal adsorption and sensing properties for SO 2 . • The LOL and ELF analysis help to understand mechanism the excellent applicability. Sulfur dioxide (SO 2 ) is a harmful gas with significant environmental impacts, acting as both a greenhouse gas and a contributor to ozone layer depletion. To combat these effects, various measures are required to decrease SO 2 emissions, such as implementing more efficient farming techniques, using nitrogen fertilizers responsibly, and adopting sophisticated technologies for detecting and trapping sulfur dioxide. Researchers have explored the use of boron nitride graphdiyne nanosheets (g-BN) in developing chemical and optical sensors to enhance SO 2 detection in the atmosphere. By conducting DFT-D3 and TD-DFT level calculations, they investigated how SO 2 adsorbs onto pure g-BN and g-BN modified with transition metals (TM: Co, Rh, Ir). Findings revealed that while SO 2 physically adsorbs onto g-BN and most TM@g-BN systems, Rh@g-BN exhibited moderate interaction and displayed promising sensitivity and recovery time at room temperature. Notably, Rh@g-BN demonstrated the highest sensitivity to SO 2 adsorption compared to other nanosheets. Additionally, Rh@g-BN effectively distinguished SO 2 from other gases like H 2 , H 2 S, H 2 O, N 2 , and CH 4 , making it a reliable sensor material for selective SO 2 detection in the environment. Investigation into work function sensors indicated that Rh@g-BN had the most significant response, with a change of 44.05 % in the system’s work function when gas is adsorbed. Overall, Rh@g-BN proved to be a stable and effective electronic sensor material for detecting SO 2 molecules selectively in environmental settings.