Open AccessFirst-principles calculation for water purification of Pb, Sn and Zn ions adsorption on graplidiyne surface
Author(s) -
Sirisak Singsen,
Parinya Tangpakonsab,
N. Tussamee,
Thanayut Kaewmaraya
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1719/1/012028
Subject(s) - adsorption , van der waals force , ion , density functional theory , band gap , chemistry , carbon fibers , molecule , materials science , inorganic chemistry , computational chemistry , organic chemistry , optoelectronics , composite number , composite material
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.