Dodecagonal Zinc Oxide (d-ZnO) Monolayer for Water Desalination and Detection of Toxic Gases

Nanoporous materials have attracted great interest because of their variety of applications in nanodevices, such as gas storage, low-density magnetic storage, energy storage, supercapacitors, catalysis, membranes, etc. The most common purpose of using nanoporous materials is to make a material much lighter while preserving or improving the high structural stability of these compounds. In this work, we propose a two-dimensional dodecagonal zinc oxide (d-ZnO) monolayer via first-principles calculations based on density-functional theory (DFT). Our extensive analysis shows that this semiconducting porous d-ZnO material is mechanically, dynamically, and thermally stable and suitable for various applications, such as water membrane and gas detection at room temperature and above. We study the water permeability and Na+ and Cl- ions' rejection of d-ZnO material via conducting DFT and molecular dynamics (MD) simulations. Our simulations show that the energy barrier of the water molecule and Na+/Cl- ions passing through the porous d-ZnO structure is low and high, respectively. In addition, MD calculations show that the water permeability performance of d-ZnO material is high enough to use this material for water desalination applications. For further investigations, the detection of some selected gases (CO, SO, NO, CO2, SO2, and NO2) are investigated on d-ZnO and find that NO2, and SO2 would preferentially be detected on the d-ZnO substrate due to their high adsorption energy values as compared to physisorption