Simulation of MoS₂ nanolayer membrane performance for water desalination using ReaxFF

The use of nanolayer membrane for desalination is an emerging new technology for water purification. Improvements in nanotechnology have led to the development of a variety of nanolayer membranes such as MoS2 and Graphene for water purification that could replace current materials used for reverse osmosis. The reaction of water on 2D monolayer of Molybdenum disulphide (MoS2) was studied using the ReaxFF. Different vacant sites were created such as Mo- and S-vacancy, MoS and S2-divacancy, MoS₂ and MoS₂-triple for the minimization. The H-O-H and O-H-H molecule demonstrated a stable negative adsorption energy on the different vacancies created, while both the Mo vacancy+H-O-H and the Mo+S₂ triple vacancy+O-H-H produced positive binding energies which are unfavourable to adsorption. The molecular dynamics simulation was done to study the factors which could influence membrane performance thereby guide to physical tests. Pore chemistry play a significant role in modulating the water flux and this is explained through the energy barriers.