Synthesis, density functional theory studies, and sorption properties toward some divalent heavy metal ions of a new polystyrene‐supported 4‐(5‐mercapto‐1,3,4‐thiadiazol‐2‐ylimino) pentan‐2‐one polymer

2019 ◽  
Vol 137 (3) ◽  
pp. 48289 ◽  
Author(s):  
Salim Madani ◽  
Noureddine Charef ◽  
Abdelkader Hellal ◽  
Daniel L. Garcia ◽  
Marta F. Garcia ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Metal Ions ◽  
Heavy Metal Ions ◽  
Density Functional ◽  
Sorption Properties ◽  
Functional Theory

Effects of heavy metal ions on N-nitrosodimethylamine (NDMA) formation

RSC Advances ◽  
2016 ◽  
Vol 6 (74) ◽  
pp. 70474-70479
Author(s):  
Yameng Liu ◽  
Yongdong Liu ◽  
Rugang Zhong ◽  
Bin Peng ◽  
Henry F. Schaefer, III
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Metal Ions ◽  
Metal Complexes ◽  
Heavy Metal Ions ◽  
Density Functional ◽  
Functional Theory

The mechanism of NDMA formation as affected by heavy metal complexes [MONO]+ (M = Cd, Pb, Hg) was investigated using density functional theory (DFT). Three possible NDMA formation pathways are discussed.

The adsorption of divalent heavy metal ions on (8,0) carbon nanotubes: The first-principles study

2020 ◽  
Vol 34 (32) ◽  
pp. 2050368
Author(s):  
Z. Zhu ◽  
L. An ◽  
T. Chen ◽  
X. Jia
Keyword(s):  
Carbon Nanotubes ◽  
Heavy Metal ◽  
Metal Ions ◽  
First Principles ◽  
Industrial Wastewater ◽  
Heavy Metal Ions ◽  
Density Functional ◽  
Physical Adsorption ◽  
Functional Theory ◽  
Sensing Material

In order to explore new ways to detect and remove heavy metal ions from industrial wastewater, the first-principles method based on density functional theory has been used to investigate the performance of carbon nanotubes (CNTs) in adsorbing divalent heavy metal ions which include Zn[Formula: see text], Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text]. Results show that the adsorption of Zn[Formula: see text] on CNTs is weak and only physical adsorption forms between them. However, for Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text], the final adsorption distance with CNTs is greatly decreased, and the adsorption energy and charge transfer amount with CNTs are significantly increased. In addition, the charge density of Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text] overlaps effectively with that of CNTs. These indicate the formation of strong chemisorption between these ions and CNTs. Therefore, CNTs could be used as a sensing material to detect and remove Cu[Formula: see text], Pb[Formula: see text] and Sn[Formula: see text] from wastewater. The research provides theoretical guidance for the application of CNTs in heavy metal ions treatment.

A DFT-BASED ANALYSIS OF ADSORPTION PERFORMANCE OF CU2+ AND ZN2+ ON DEFECTIVE GRAPHENE FOR THE APPLICATION OF POLLUTING METAL IONS TREATMENT

2021 ◽  
pp. 2150061
Author(s):  
TAO CHEN ◽  
LIBAO AN ◽  
YAN ZHANG ◽  
XIAOTONG JIA
Keyword(s):  
Heavy Metal ◽  
Metal Ions ◽  
Heavy Metal Ions ◽  
Density Functional ◽  
Chemical Adsorption ◽  
Functional Theory ◽  
Adsorption Performance ◽  
The Density Functional Theory ◽  
Orbit Analysis ◽  
Defective Graphene

The density functional theory has been used to study the adsorption performance of polluting Cu[Formula: see text] and Zn[Formula: see text] ions on defective graphene. Compared to intrinsic graphene, the adsorption distance between defective graphene and Cu[Formula: see text]/Zn[Formula: see text] decreases greatly, and the adsorption energy and charge transfer amount increases significantly. The calculation of charge density demonstrates that clear hybridization happens between defective graphene and Cu[Formula: see text]/Zn[Formula: see text] ions, suggesting the formation of chemical adsorption. The frontier orbit analysis shows that defective graphene has greater electrical sensitivity after adsorbing Cu[Formula: see text]/Zn[Formula: see text] ions. Therefore, defective graphene could be a potential material for the treatment of contaminating heavy metal ions.

The interaction of NOTA as a bifunctional chelator with competitive alkali metal ions: a DFT study

RSC Advances ◽  
2016 ◽  
Vol 6 (83) ◽  
pp. 79485-79496 ◽  
Author(s):  
F. Y. Adeowo ◽  
B. Honarparvar ◽  
A. A. Skelton
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Ions ◽  
Density Functional ◽  
Dft Study ◽  
Alkali Metal Ions ◽  
Functional Theory ◽  
Bifunctional Chelator

This work investigates NOTA–alkali metal (Li+, Na+ and K+ and Rb+) complexation using density functional theory.

Sorption Properties of Fly Ash Microspheres of Thermal Power Plants

2019 ◽  
Vol 23 (1) ◽  
pp. 50-54 ◽  
Author(s):  
A.I. Fomenko ◽  
L.I. Sokolov
Keyword(s):  
Heavy Metal ◽  
Fly Ash ◽  
Metal Ions ◽  
Heavy Metal Ions ◽  
Power Plants ◽  
Thermal Power ◽  
Sorption Properties ◽  
Thermal Power Plants ◽  
Iron Ions ◽  
Quantitative Characteristics

The sorption characteristics of aluminosilicate microspheres of fly ash from thermal power plants with respect to heavy metal ions were studied with a view to their subsequent use for integrated treatment of household and industrial wastewater. The mechanism and kinetics of the sorption of total iron ions from aqueous solutions are studied, quantitative characteristics of the sorption capacity and adsorption equilibrium constants are obtained. It has been established that aluminosilicate microspheres of fly ash possess sorption properties with respect to common iron ions. The sorption isotherm of iron ions from water by the material under study is characteristic of microporous sorbents. The quantitative characteristics of the sorption process allow us to conclude about the possibility of using aluminosilicate fly ash microspheres without any additional treatment for the purification of waste water from heavy metal ions.

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