Abstract
•The DFT study on the adsorption of pollutant Cd2+, Hg2+, and Pb2+ on carbon nanocone.•Analysis of possible charge transfers between the cations and the carbon nanocone.•TDDFT analysis showed “ligand to metal charge transfer” excitations for the complexes.
The presence of toxic heavy metal ions in the environment generating from industrial activities is one of the most drastic environmental threats that humanity is facing today. Herein, we theoretically study the removal of toxic heavy metals using the two-dimensional carbon materials such as pristine as well as Stone-Wales defect filled carbon cones. Our results show that carbon cones are promising materials to remove the Cd2+, Hg2+, and Pb2+cations in the solutions. Time-dependent density functional analysis also revealed “ligand to metal” excitations for the considered cation/carbon cone systems. The results of this study reveal that two-dimensional carbon cone is an important nanomaterial with possible unexpected properties. Therefore, many experimental and theoretical investigations are necessary to determine these properties.