Theoretical study of boron, beryllium and lithium clusters (n=2–6), adsorption on graphitic carbon nitride and the study of acceptor-donor orbital of the coordination of a styrene molecule on [cluster/g-C3N4] systems

2021 ◽  
Vol 102 ◽  
pp. 107772
Author(s):  
Marisol Ibarra-Rodríguez ◽  
Mario Sánchez
2020 ◽  
Vol 9 (3) ◽  
pp. 69-74
Author(s):  
Ha Nguyen Thi Thu ◽  
Ha Nguyen Ngoc

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.


2021 ◽  
Vol 10 (3) ◽  
pp. 58-64
Author(s):  
Be Pham Thi ◽  
Ha Nguyen Thi Thu ◽  
Ha Nguyen Ngoc

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.


RSC Advances ◽  
2021 ◽  
Vol 11 (34) ◽  
pp. 21048-21056
Author(s):  
Nguyen Thi Thu Ha ◽  
Pham Thi Be ◽  
Nguyen Ngoc Ha

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.


2019 ◽  
Vol 23 (12) ◽  
pp. 1284-1306
Author(s):  
Vijai K. Rai ◽  
Fooleswar Verma ◽  
Suhasini Mahata ◽  
Smita R. Bhardiya ◽  
Manorama Singh ◽  
...  

The polymeric graphitic carbon nitride (g-C3N4) has been one of the interesting earth abundant elements. Though g-C3N4 finds application as a photocatalyst, its photocatalytic behaviour is limited because of low efficiency, mainly due to rapid charge recombination. To overcome this problem, several strategies have been developed including doping of metal/non-metal in the cavity of g-C3N4. Moreover, the CoFe2O4 NPs have been used in many organic transformations because of its high surface area and easy separation due to its magnetic nature. This review describes the role of cobalt ferrite as magnetic nanoparticles and metal-doped carbon nitride as efficient heterogeneous catalysts for new carbon-carbon and carbon-hetero atom bond formation followed by heterocyclization. Reactions which involved new catalysts for selective activation of readily available substrates has been reported herein. Since nanoparticles enhance the reactivity of catalyst due to higher catalytic area, they have been employed in various reactions such as addition reaction, C-H activation reaction, coupling reaction, cyclo-addition reaction, multi-component reaction, ring-opening reaction, oxidation reaction and reduction reactions etc. The driving force for choosing this topic is based-on huge number of good publications including different types of spinels/metal doped-/graphitic carbon nitride reported in the literature and due to interest of synthetic community in recent years. This review certainly will represent the present status in organic transformation and for exploring further their catalytic efficiency to new organic transformations involving C-H activation reaction through coupling, cyclo-addition, multi-component, ring-opening, oxidation and reduction reactions.


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