DFT investigation of Pb detection using PdS 2 monolayers

Abstract We present a systematic first-principles investigation of the adsorption behavior and electronic response of the PdS 2 monolayer toward lead (Pb). The results reveal that Pb forms a stable chemisorbed configuration on the PdS 2 surface, characterized by a short adsorption distance and large negative adsorption energy, indicative of strong interfacial interactions. The electronic structure shows pronounced hybridization between Pb-p states and the Pd-d/S-p orbitals in the vicinity of the Fermi level. This interaction leads to band structure reconstruction and the emergence of new electronic states, resulting in a pronounced electronic response. Notably, PdS 2 exhibits excellent adsorption capacity and electronic sensitivity to Pb, making it suitable for single-use adsorption or purification devices without regeneration. This study not only elucidates the microscopic coupling mechanism between PdS 2 and Pb but also broadens the potential of two-dimensional materials in environmental functional devices. It provides theoretical guidance for designing multifunctional systems that combine pollutant capture with signal transduction capabilities.