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

• Autorzy: Akbari Mahmood

Identyfikatory

DOI

10.37190/epe250201

• Języki publikacji: EN

Abstrakty

EN

We explored the adsorption properties of common heavy metal dichlorides (HgCl_{2, 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.

Słowa kluczowe

EN

adsorption; metal molecules; stable configuration; surface interactions

PL

adsorpcja; cząsteczki metali; konfiguracja stabilna; oddziaływania powierzchniowe

• Wydawca: Oficyna Wydawnicza Politechniki Wrocławskiej
• Czasopismo: Environment Protection Engineering
• Rocznik: 2025
• Tom: Vol. 51, nr 2
• Strony: 5--11
• Opis fizyczny: Bibliogr. 23 poz., rys., tab.

Twórcy

autor

Akbari Mahmood

• UNESCO-UNISA-ITL Africa Chair in Nanoscience and Nanotechnology (U2ACN2), College of Graduate Studies, University of South Africa (UNISA), Pretoria, South Africa

Bibliografia

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