Mn掺杂石墨烯吸附二氧化硫分子的密度泛函理论研究

二氧化硫是典型的气态污染物，其浓度的精确检测有赖于高效传感器的研发。采用基于密度泛函理论的VASP计算软件在理论上探究了Mn掺杂石墨烯对二氧化硫分子的吸附特性，并揭示了其作为高效传感器的应用潜力。研究结果表明，二氧化硫分子在Mn掺杂石墨烯上表现出显著的吸附效果，吸附过程为化学吸附；与原始石墨烯上的物理吸附过程相比，具有更大的吸附能和更短的吸附间距；吸附过程伴随着明显的电荷转移并导致吸附系统光学性质的改变。理论上，Mn掺杂石墨烯可以作为有效的二氧化硫分子检测传感器材料。

Density Functional Theory Study on Adsorption of Sulfur Dioxide Molecules on Mn-doped Graphene

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.