Theoretical study of the interaction of environmental sulfur-containing pollutants such as SO۲ with nanostructure by DFT-D۲ method

One of the most problematic pollutants in the environment is sulfur and its derivatives, which are considered a very serious threat to the environment. H۴,۴,۴-graphyne is a new form of graphene, which is composed of square carbon rings and acetylene rings in a hexagonal lattice, and in addition to excellent thermal stability and dynamics, it shows attractive electronic properties. The presence of large pores in graphene can provide stable sites for trapping gas molecules. In this study, SO۲ sulfur molecule is first adsorbed on pure H۴,۴,۴-graphyne carbon nanoplate.After that, in order to investigate the changes in sulfur pollutant adsorption process and improve the performance of H۴,۴,۴-graphyne nanoplate, the carbon substrate is decorated with cobalt atom and the sulfur pollutant adsorption process is investigated on them. All calculations are performed using modified density functional theory with Grimm's method (DFT-D۲) and at the GGA-PBE level of theory and using the DNP basis set. The results show that H۱ cavity is the best place and has the highest adsorption energy. Also, according to the results, it can be said that H۴,۴,۴-graphyne decorated with this metal can be a suitable material for adsorbing sulfur pollutants. Decorating this nanostructure with metal increases the absorption energy up to ۴ times for some molecules.

کلیدواژه ها:

Sulfur pollutants ، Adsorption ، ۲-D carbon nanostructure ، H۴ ، ۴ ، ۴-graphyne ، DFT-D۲.