Boron nanocluster as a heavy metal adsorbent in aqueous environment: A DFT Study

Nanomaterials are frequently used in next generation wastewater treatment technology, such as the removal of heavy metal ions from wastewater, because of their outstanding adsorption properties and due to their large surface to volume ratio. Boron nanoclusters are newly synthesized nanomaterial with potential applications in energy storage devices, sensors and could possibly be used in wastewater treatment for the removal of heavy metal ions. In our study, we reported the adsorption properties of boron nanocluster (B-6), consisting of six boron atoms to realize its potential application in adsorbing heavy metal ions (W6+, Cd2+, Cr2+). All the calculations have been carried out by employing DFT and TD-DFT methods using B3LYP exchange correlation functional and also considering solvation effects as well as two different basis sets, SDD and LanL2DZ. The calculated adsorption energies have a range from -4.65 eV (-5.42 eV for LanL2DZ) to -16.51 eV (-16.40 eV for LanL2DZ) when B 6 nanocluster adsorbed metal ions in fashion of pyramidal and bi-pyramidal. These greater adsorption energies showed that the complex clusters are formed through chemisorption process and this is promising for removing heavy metal ions. The structural, thermal, optical, electrical and orbital analysis have also been performed in this study to provide a microscopic insight about the adsorption phenomena. (C) 2021 Published by Elsevier B.V.

Automated summary

Boron nanoclusters show great adsorption properties for heavy metal ions in wastewater treatment, forming complex clusters through chemisorption process with high adsorption energies. Calculations were carried out using DFT and TD-DFT methods, considering solvation effects and different basis sets.