Study on boron removal performance of covalent organic skeleton membrane by hydroxyl groups

Growing demand for water desalination promoted the vigorous development of reverse osmosis (RO) membrane. How to effectively remove boron from seawater is the key problem to be solved by RO membrane. It is important to select suitable membrane materials for experimental design before complicated and expensive experimental attempts. In this paper, we demonstrate that pore chemistry plays a key role in boron removal capability of RO membranes via nonequilibrium molecular dynamics simulations. This study shows that the introduction of hydroxyl (-OH) groups into the Covalent organic frameworks (COFs) pore allows for better boron removal without changing water permeability. The optimal boron rejection of AB-COF membranes is 76.67%, and that of ATFG-COF membranes with hydroxyl groups can achieve 90%. This is caused by the hydrophilic pore of ATFG-COF that will preferentially adsorb water molecules to prevent the passage of boric acid molecules through membrane zone. Additionally, -OH groups on the pore will also adsorb a part of boric acid in the membranes, reducing the amount of boric acid entering into the permeate side. The results obtained in this paper can provide guidance for the rational design of RO membranes to achieve more efficient boron removal.