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

Pham Thi Be | Zendy; Nguyen Thi Thu Ha | Zendy; Nguyễn Ngọc Hà | Zendy

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

Author(s) -

Pham Thi Be,

Nguyen Thi Thu Ha,

Nguyễn Ngọc Hà

Publication year - 2021

Publication title -

vietnam journal of catalysis and adsorption

Language(s) - English

Resource type - Journals

ISSN - 0866-7411

DOI - 10.51316/jca.2021.051

Subject(s) - graphitic carbon nitride , adsorption , cluster (spacecraft) , carbon nitride , quantum chemical , nickel , chemistry , chemical bond , carbon fibers , binding energy , materials science , molecule , inorganic chemistry , organic chemistry , photocatalysis , composite number , catalysis , physics , composite material , atomic physics , computer science , programming language

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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