Water Purification by 2-Dimensional Dodecagonal Nitride and Graphenylene via First Principles Calculations

2 dimensional (2D) dodecagonal boron nitride (D_BN) and graphenylene are being investigated to understand their potential applications in water purification. First principle calculations are performed to evaluate the water purification properties of D_BN and graphenylene. It is found that Na⁺ exothermically adsorbs on pores in D_BN, where the transition state energy via pores is calculated to be 0.03 eV. This indicates that Na⁺ can pass through D_BN pores more selectively than water molecules and other ions. In contrast, in the case of graphenylene, Na⁺ is repelled, and H₂O exothermically adsorbs on pores, where the transition state energy via pores is calculated to be 1.00 eV. Therefore, this demonstrates that D_BN exhibits an excellent potential for ion-sieving membranes, while graphenylene exhibits an excellent potential for reverse osmosis membranes. Consequently, this study provides valuable insights into the potential use of D_BN and graphenylene in water purification applications.