scholarly journals A theoretical study on the adsorption of dichlorodiphenyltrichloroethane (DDT) on graphitic carbon nitride (g-C3N4) and g-C3N4 modified with cluster Ni2

2021 ◽  
Vol 10 (3) ◽  
pp. 58-64
Author(s):  
Be Pham Thi ◽  
Ha Nguyen Thi Thu ◽  
Ha Nguyen Ngoc
Keyword(s):  
Carbon Nitride ◽  
Adsorption Process ◽  
Theoretical Study ◽  
Tight Binding ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Bond Orders ◽  
Adsorption Ability ◽  
Enhanced Adsorption ◽  
Nickel Cluster

A robust and accurate tight-binding quantum chemical method was performed to study adsorption process of dichlorodiphenyltrichloroethane (DDT) on graphitic carbon nitride (g-C3N4) and  g-C3N4 modified with nickel cluster (Ni2). The adsorption energy, charges on atoms, bond orders have been calculated and analysed. The obtained results indicate that the adsorption of DDT on the pristine g-C3N4 is physical of nature. Ni2 cluster can be easily doped on g-C3N4 due to the formation of chemical bonds. The Ni2-g-C3N4 system exhibits enhanced adsorption ability for DDT.

scholarly journals A theoretical study on the influence of non-metal (B, C, N, O, F) doping on the electronic and optical properties of graphitic carbon nitride (g-C3N4)

2020 ◽  
Vol 9 (3) ◽  
pp. 69-74
Author(s):  
Ha Nguyen Thi Thu ◽  
Ha Nguyen Ngoc
Keyword(s):  
Optical Properties ◽  
Quantum Chemical ◽  
Carbon Nitride ◽  
Theoretical Study ◽  
Tight Binding ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Lewis Acidity ◽  
Electronic And Optical Properties ◽  
Metal Atoms

A robust and accurate tight-binding quantum chemical method (GFN2-xTB) was performed to study the electronic and optical properties of graphitic carbon nitride (g-C3N4) and g-C3N4 modified with non-metal atom (B, C, N, O, F). The vertical ionization potential, electron affinity and global electrophilicity indexes were calculated and analyzed. The obtained results show that the doping of B, C, N, O or F atom onto the surface g-C3N4 is favorable in terms of formation energy. The introduction of non-metal atoms raises the Lewis acidity of g-C3N4. The calculated UV-VIS spectra show that the doping of non-metal atoms increases the absorption intensity of visible light compared to the pure g-C3N4.

scholarly journals Adsorption of lindane (γ-hexachlorocyclohexane) on nickel modified graphitic carbon nitride: a theoretical study

RSC Advances ◽  
2021 ◽  
Vol 11 (34) ◽  
pp. 21048-21056
Author(s):  
Nguyen Thi Thu Ha ◽  
Pham Thi Be ◽  
Nguyen Ngoc Ha
Keyword(s):  
Carbon Nitride ◽  
Adsorption Process ◽  
Theoretical Study ◽  
Graphitic Carbon ◽  
Graphitic Carbon Nitride ◽  
Material Thickness

A comprehensive theoretical study on the adsorption of lindane on nickel modified g-C3N4 was performed. The influence of material thickness, different solvents and temperature on the adsorption process was discussed and analyzed in detail.

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