Synthesis, Characterization, Density Functional Theory, Monte Carlo, and Molecular Dynamics Simulations of [Ni(Ii)(Tpy)2] Metal Organic Framework and Congo Red Dye Application

Abstract

Effluents from dyeing companies are a major polluter of the environment and water bodies. An estimated 70 tons of dye are generated globally each year, with more than one-third of this amount lost to the environment. To combat this issue, novel chemical compounds that are more efficient than existing ones are proposed. The soft synthetic approach was used to create [Ni(II)(Tpy)2] MOF by reacting nickel nitrate with terpyridine (Tpy). The melting point of the MOF was determined, as well as the EA, HSM, TGA, PXRD, and X-ray crystallographic studies. The MOF results support the synthesis and coordination of the nickel (II) ion with the two Tpy molecules. In application, [Ni(II)(Tpy)2] MOF was utilized to study the adsorption of Congo red. After 30 min of adsorption time, 1 g of [Ni(II)(Tpy)2] MOF adsorbed a high amount of Congo red (138.26 mg) at [Formula: see text]C and a pH of 2. When compared to other isotherms, the Langmuir isotherm provided the best fit. Adsorption kinetics demonstrating electrostatic interaction between MOF and Congo red might be interpreted using the pseudo-second-order model. Density functional theory, Monte Carlo, and molecular dynamics simulations of the [Ni(II)(Tpy)2] MOF over Congo red dye were computed. Density functional theory calculations provide insights into the reactivity of the novel [Ni(II)(Tpy)2] MOF by furnishing chemical reactivity parameters that explain the interactions and adsorption processes between the [Ni(II)(Tpy)2] MOF and Congo red. The quantum mechanical calculations provide data for an insightful understanding of the reactivity of the MOF and its high adsorption on the Congo red surface. Low band gaps (1.40 and 1.43 eV in the gas phase and water, respectively) obtained for the [Ni(II)(Tpy)2] MOF suggest that this will make an extrinsic semiconductor with high electrical conductivity. Thus, it would readily interact with and be adsorbed on the Congo red.