Abstract:Sulfur dioxide is a typical gaseous pollutant, and the accurate detection of its concentration is dependent on the development of efficient sensors. The adsorption characteristics of Mn-doped graphene on sulfur dioxide molecules were theoretically investigated using VASP computational software based on density functional theory and its application potential as an efficient sensor was revealed. The results show that sulfur dioxide molecules exhibit significant adsorption on Mn-doped graphene, and the adsorption process is chemisorption. Compared with the physical adsorption process on pristine graphene, a larger adsorption energy and shorter adsorption spacing were observed. The adsorption process is accompanied by obvious charge transfer and leads to the change in the optical properties of the adsorption system. Theoretically, Mn-doped graphene can be used as an effective sensor material for the detection of sulfur dioxide molecules.