Open AccessA theoretical study on the adsorption of dichlorodiphenyltrichloroethane (DDT) on graphitic carbon nitride (g-C3N4) and g-C3N4 modified with cluster Ni2
Author(s) -
Be Pham Thi,
Hà Nguyễn Thị Thu,
Ha Nguyen Ngoc
Publication year - 2021
Publication title -
xúc tác và hấp phụ
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 , chemistry , nickel , chemical bond , quantum chemical , carbon fibers , binding energy , materials science , inorganic chemistry , molecule , organic chemistry , composite number , photocatalysis , catalysis , physics , composite material , computer science , programming language , nuclear physics
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.