Adsorption Performance of Pristine and Doped Silicene Nanosheets to SO۲ Gas Molecule: A DFT Investigation

Sulfur dioxide (SO۲) generally recognized as a major contributor to the acid rain formation in the atmosphere as well as a hazardous gas with a negative impact on the environment and human health. Hence, removing it from the air is urgency. Silicene is similar to graphene with buckled honeycomb structure, which attracts attention for its novel physical and chemical properties. In this study, the adsorption of SO۲ gas molecule on pristine and C, P, N -doped silicene was systematically scrutinized by the density functional theory (DFT) method. The absolute value of adsorption energy for the four adsorption systems is arranged as follows: N-silicene > pristine silicene > P-silicene > C-silicene. Therefore, pristine and N-doped silicene structures have been candidate for study. The large degree overlap of SO۲ with pristine and N–doped silicene nanosheets reveals that the hybridization of SO۲ and noticed surfaces is strong. Furthermore, The S-O bond lengths are calculated to be about ۱.۶۳ and ۱.۷۰ Å for pristine and N-silicene, respectively, which are larger than those of single SO۲ molecule (۱.۴۸ Å). This is resulted by a charge-transfer of about ۰.۴۰۹ (pristine silicene) and ۰.۵۵۱ e (N-silicene) from the surface to the empty π* orbital of SO۲

کلیدواژه ها:

SO۲ gas molecule ، Silicene nanosheet ، C ، P ، N-doping ، DFT.