Ag(111) and its doped surfaces for heavy metal atoms removal from wastewater: DFT calculation analysis

A first-principles investigation of Cr adsorption on C8 and B4N4 nanocages in aqueous mediums

“…Besides pure carbon-based structures, several organic/inorganic structures have also been reported over the past few years for heavy metal removal applications. 8,16–19 Zhang et al investigated the adsorption of Cd, Pb, and Cr metals on Mo, Pt, and Au-doped Ag nanosheets (NSs) through DFT calculations, among which Mo-doped Ag NSs showed the strongest adsorption of the metals. 16 Hosseini and Mousavi studied the adsorption of Cr( vi ) on the composite of polyaniline (PN) and bacterial cellulose (BC), which revealed a physisorption of Cr.…”

“…8,16–19 Zhang et al investigated the adsorption of Cd, Pb, and Cr metals on Mo, Pt, and Au-doped Ag nanosheets (NSs) through DFT calculations, among which Mo-doped Ag NSs showed the strongest adsorption of the metals. 16 Hosseini and Mousavi studied the adsorption of Cr( vi ) on the composite of polyaniline (PN) and bacterial cellulose (BC), which revealed a physisorption of Cr. 17 Milon et al reported strong adsorption energies of B 6 nanoclusters toward W 6+ , Cr 2+ , and Cd 2+ ions via DFT analysis.…”