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

Pham Thi Be; Nguyen Thi Thu Ha; Nguyen Ngoc Ha

doi:10.51316/jca.2021.051

Authors

Pham Thi Be Hanoi National University of Education | Tay Nguyen University
Nguyen Thi Thu Ha Hanoi National University of Education
Nguyen Ngoc Ha Hanoi National University of Education

DOI:

https://doi.org/10.51316/jca.2021.051

Keywords:

DDT, g-C3N4, cluster, nickel, POPs, adsorption, GFN-xTB

Abstract

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.

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