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

Akbari Mahmood

Environment Protection Engineering

2025

Vol. 51, nr 2

5--11

We explored the adsorption properties of common heavy metal dichlorides (HgCl2, PbCl2, and CdCl2) 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 HgCl2 < CdCl2 < PbCl2. Conversely, for the CuS(001) surface with S–S termination, the sequence is 22 < PbCl2 < CdCl2. This investigation into the adsorbate–surface interactions suggests that CuS is a promising candidate for the adsorption of these heavy metal molecules.