Seawater Distillation with Be₃C₂ Monolayer: Case Study by DFT

The predicted structure of the Be₃C₂ monolayer has been investigated using ab-initio calculations and density functional theory, for which the full potential linear augmented plane waves plus local orbital (FP-LAPW+Lo) and the Perdew−Burke−Ernzerhof generalized gradient approximation (PBE-GGA) functional methods have been used. This structure has a uniform porosity and its pore size is 5.7 Å, which is very suitable for water nanofiltration. After studying the electronic properties of the Be₃C₂ monolayer to use it as nanofiltration, one and two molecular clusters of water are adsorbed on it. The adsorption energy and the penetration of water molecules in the Be₃C₂ monolayer are investigated. There is a discussion about its encouraging prospective application in highly efficient nanofiltration membranes for the desalination of seawater.