Adsorption of MCl₂ (M = Hg, Cd, and Pb) on CuS(001) surface. Density functional theory study

We explored the adsorption properties of common heavy metal dichlorides (HgCl 2 , PbCl 2 , and CdCl 2 ) on the CuS(001) surface using density functional theory (DFT) calculations. The most stable configuration of CuS was found the CuS(001) surface, characterized by Cu–S and S–S terminations. We found that the adsorption energies on the CuS(001) surface with Cu–S termination are ordered as HgCl 2 < CdCl 2 < PbCl 2 . Conversely, for the CuS(001) surface with S–S termination, the sequence is HgCl 2 < PbCl 2 < CdCl 2 . This investigation into the adsorbate–surface interactions suggests that CuS is a promising candidate for the adsorption of these heavy metal molecules.