First-principles calculation for water purification of Pb, Sn and Zn ions adsorption on graplidiyne surface

Heavy metals contaminated in water supply are of environmental concern. An efficient filter is essentially required for removing them from water before safe use. Here, first-principles calculations based on the density functional theory (DFT) have been employed to study the atomistic mechanisms of t...

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Published inJournal of physics. Conference series Vol. 1719; no. 1; pp. 12028 - 12031
Main Authors Singsen, S, Tangpakonsab, P, Tussamee, N, Kaewmaraya, T
Format Journal Article
LanguageEnglish
Published Bristol IOP Publishing 01.01.2021
Subjects
Adsorption
Bonding strength
Chemical bonds
Density functional theory
Density of states
Energy gap
First principles
Heavy metals
Lead
Mathematical analysis
Physics
Surface chemistry
Tin
Van der Waals forces
Water purification
Water supply
Zinc
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Summary:Heavy metals contaminated in water supply are of environmental concern. An efficient filter is essentially required for removing them from water before safe use. Here, first-principles calculations based on the density functional theory (DFT) have been employed to study the atomistic mechanisms of the heavy metals (i.e., Pb, Sn and Zn ions) trapped on a novel material carbon graphdiyne (GDY) surface. Fundamental properties, including the adsorption energies, preferential sites, density of states (DOS) and band structures are examined. The findings show that the adsorption energies of Pb and Sn ions are much greater than that of Zn ion. In addition, the energy gap of GDY vanishes after being adsorbed by Pb and Sn ions, whereas its semiconducting gap remains unchanged by Zn adsorption. This mean that GDY strongly attracts Pb and Sn ions by chemical bonds while it interacts weakly with Zn ions by van der Waals forces. As a result, GDY can be a promising candidate as an adsorbent material for water purification of Pb and Sn ions.
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1719/1/012028