Phenylamine/Amide Grafted in Silica as Sensing Nanocomposites for the Removal of Carbamazepine: A DFT Approach

Abstract

This study aimed to remove carbamazepine from aqueous solutions, using functional silica phenylamine (SiBN), which is characterized and showed excellent chemical and thermal stability. Adsorbents based on silica were developed due to their unusually large surface area, homogenous pore structure, and well-modified surface properties, as silica sparked tremendous interest. It was determined to develop a novel silica adsorbent including phenylamine and amide (SiBCON). The adsorbents obtained were analyzed by various spectroscopy devices, including SEM, FT-IR and TGA analysis. The maximum removal rates for carbamazepine were 98.37% and 98.22% for SiBN and SiBCON, respectively, when optimized at room temperature, pH 9.0, initial concentration of 10 mg·L−1 and contact time of 15 min. Theoretical tools are widely used in the prediction of the power of interactions between chemical systems. The computed data showed that new amine modified silica is quite effective in terms of the removal of carbamazepine from aqueous solution. Calculation binding energies and DFT data showed that there is a powerful interaction between amine-modified silica and carbamazepine.

Chitosan-Hydroxyapatite Bio-Based Composite in Film Form: Synthesis and Application in Wastewater

“…The value of ΔG° falls as temperature rises, indicating that adsorption is spontaneous for both metal ions Cd 2+ and Zn 2+ , and the value of the standard enthalpy ΔH° is positive, which shows that the adsorption is endothermic [ 47 , 48 , 49 , 50 , 51 ].…”

Optimization of the adsorption of lead (II) by hydroxyapatite using a factorial design: Density functional theory and molecular dynamics

“…Accordingly, based on the linearity of the initial graphs shown in Figure 6B we deduced that the adsorption of Pb 2+ on HAp begins with an immediate adsorption phase (on the outer external surface), which produces chemical adsorption between the metal ions and OH − and additional functionality (Algarra et al, 2022). The other steps were equally linear, demonstrating the gradual adsorption of Pb 2+ ions and the step of restricting the rate of intraparticle diffusion.…”

“…where K F (L mg −1 ) represents the Freundlich constant and 1/n is the adsorption intensity. In general, when the 1/n value is between 0.1 and 0.5, the adsorption is favorable, while a 1/n value >2 indicates unfavorable adsorption (Hanbali et al, 2020b;Algarra et al, 2022).…”

“…To explore the adsorption rates and define the adsorption mechanism of Pb 2+ on the HAp surface, both pseudo-first-order and pseudo-second-order kinetic models with intraparticle diffusion were studied. The linearized forms of the rate equations (Algarra et al, 2022), were estimated according to Eqs 7-10.…”