Removal of heavy metals from wastewater using 2D MXenes: A theoretical study

Abstract

Abstract Water is an indispensable material for human life. Unfortunately, the developments of industrial activities have reduced the quality of water resources in the world. Meantime, heavy metals are an important factor in water pollution due to their toxicity. This study highlights the method for the capture of heavy metal ions from wastewater using the procedure of adsorption. The adsorption of toxic heavy metal ions (Pb2+, Hg2+, and Cd2+) on Ca2C and Cr2C MXene monolayers is investigated using the density functional theory. We have optimized the considered MXenes by nine DFT functionals: PBE, TPSS, BP86, B3LYP, TPSSh, PBE0, CAM-B3LYP, M11, and LC-WPBE. Our results have shown a good agreement with previously measured electronic properties of the Ca2C and Cr2C MXene layers and PBE DFT method. The calculated cohesive energy for the Ca2C and Cr2C MXene monolayers are − 4.12 eV and − 4.20 eV, respectively, which are in agreement with the previous studies. The results reveal that the adsorbed heavy metal ions have a substantial effect on the electronic properties of the considered MXene monolayers. Besides, our calculations show that the metal/MXene structures with higher electron transport rates display higher binding energy and charge transfers between the metal and Ca2C and Cr2C layers. Time-dependent density functional analysis also displayed “ligand to metal charge transfer” excitations for the metal/MXene systems. The larger Ebin for the Pb@Ca2C as well as Pb@Cr2C are according to larger redshifts which are expected (∆λ = 45 nm and 71 nm, respectively). Our results might be helpful for future research toward the application of MXene-based materials for removing wastewater pollutants.