Electrochemical and density functional theory investigation on the differential behaviors of core-ring structured NiCo 2 O 4 nanoplatelets toward heavy metal ions

2018 ◽  
Vol 1022 ◽  
pp. 37-44 ◽  
Author(s):  
Jianjun Liao ◽  
Junping Zhang ◽  
Cai-Zhuang Wang ◽  
Shiwei Lin
Keyword(s):  
Density Functional Theory ◽  
Heavy Metal ◽  
Metal Ions ◽  
Heavy Metal Ions ◽  
Density Functional ◽  
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.

Density Functional Theory Study on the Interactions of Metal Ions with Long Chain Deprotonated Carboxylic Acids

2015 ◽  
Vol 119 (40) ◽  
pp. 10195-10203 ◽  
Author(s):  
Aleksandar Y. Mehandzhiyski ◽  
Enrico Riccardi ◽  
Titus S. van Erp ◽  
Henrik Koch ◽  
Per-Olof Åstrand ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Ions ◽  
Carboxylic Acids ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Long Chain
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