Functionalized Ti3C2 MXene nanoporous as a reverse osmosis membrane: Insights from the atomistic level

Abstract

Two-dimensional materials are highly efficient in membrane-based separation applications because of their small thickness, which is generally of the same order of magnitude as that of the chemical compounds to be separated. MXenes show an important efficiency in the desalination process, and functionalized Ti3C2 pores have not yet been investigated. We performed a molecular dynamics simulation to analyze the effect of pore area and chemical functionalization of the Ti3C2 MXene membrane on reverse osmosis desalination performance. We studied two configurations: hydrogenated (-H) pores and hydroxylated (-OH) pores. Our findings suggest the hydrophobic group (H) pores have the highest water permeability, and the hydrophilic group (OH) has an important salt rejection. The molecular dynamics results show that nanoporous Ti3C2 with an area equal to 100 Ų and a hydrogenated group linked to a carbon atom has the highest water permeability compared to other nanoporous Ti3C2 investigated with a salt rejection of more than 95 % for low pressure. In addition, the nanoporous Ti3C2 MXene membrane can be useful in the process of water desalination.