Investigation of water desalination using carbon-based monolayer filter with density functional theory

In this thesis, it was investigated whether the carbon-based 2D Kagome graphene material with a porous structure is a suitable filter for water desalination with the help of density functional theory (DFT) based on quantum mechanics. Studies in the literature are aimed at determining the number of water molecules passing through the porous structure over time by using classical molecular dynamics calculation methods, and investigating the effect of external factors such as pressure and temperature on this number. In this thesis, the barrier energy required for the diffusion of H2O molecule, Na and Cl atoms through the porous structure was calculated using the nudged elastic band (neb) method, using only YFT calculations. The results are 1.10 eV for the H2O molecule, while this value is 2.96 eV for the Na atom and 2.36 eV for the Cl atom. Thus, a new two-dimensional filter material, which can be used in separating water from salt and for further studies, has been introduced to the literature. In addition, the adsorption energies of H2O molecule, Na and Cl atoms to carbon-based 2D materials were calculated over different adsorption sites, and the changing of electronic band structure in the material was determined after the preferred adsorption site was determined. By reaching the targeted results in this thesis, new two-dimensional, carbon-based nano-filters that can be used to desalinate water from salt have been introduced to the literature.