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

ABSTRACT: Adsorption of lindane (HCH) on nickel modified graphitic carbon nitride (Ni-gCN) was investigated using a novel, accurate and broadly parametrized self-consistent tight-binding quantum chemical (GFN2-xTB) method. Two graphitic carbon nitride (gCN) models were used: corrugated and planar, which represent the material with different thicknesses. Electronic properties of the adsorbates and adsorbent were estimated via vertical ionization potential, vertical electron affinity, global electrophilicity index and the HOMO and LUMO. Adsorption energy and population analyses were carried out to figure out the nature of the adsorption process. The results reveal that the introduction of the nickel atom significantly influences the electronic properties of gCN, and results in the improvement o

SUBMITTER: Ha NTT 

PROVIDER: S-EPMC9034011 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature