Water desalination across nanoporous Ti3C2 MXene

•The desalination performance of Ti3C2 MXene was investigated using molecular dynamics simulation.•The hydrogenated and hydroxylated pores have been studied.•The Ti3C2 MXene membranes investigated have remarkable salt rejection and water permeability. Nanostructured materials have a modest thickness, which is comparable in scale to the chemical substances to be separated making them highly efficient in membrane-based separation applications. We performed a molecular dynamics simulation to investigate the effect of the functionalization of the nanoporous Ti3C2 MXene membrane on desalination efficiency. Hydrogenated (–H) and hydroxylated (–OH) pores are the two configurations that we looked at. The calculated water permeability, in the case of hydroxylated (–OH) groups linked to carbon atoms, is equal to 100 L.m−2.h−1.bar−1, and the salt rejection is equal to 100 %.