Akademik Veri Yönetim Sistemi
Journal of Molecular Structure, cilt.1278, 2023 (SCI-Expanded)
In this work, we investigate the adsorption mechanism of dopamine (DP) drug using an activated carbon (AC) type through experimental and theoretical data. Experiment series were carried out at different initial values of solution pH, temperature, reaction time and initial drug concentration. The effect of protonation and deprotonation of DP molecule was also investigated. The equilibrium isotherm data were evaluated using the Dubinin-Radushkevich, Langmuir, Temkin and Freundlich models. Elovich, pseudo-first and pseudo-second order kinetic models were used to analyze kinetic data. Here we also used molecular dynamic (MD) simulation and DFT-based computational methods to reach information about the electronic properties of DP drug and its adsorption mechanism that have not been experimentally observed. Experimental results show that the Elovich kinetic model and Langmuir model best describe the adsorption phenomenon. In parallel, the experimental analysis revealed that the adsorption process is spontaneous and endothermic. Dopamine adsorption on AC occurs quickly and is pH and temperature-dependent. Frontier molecular orbital (FMO) energies for neutral, deprotonated and protonated forms of DP were determined and thoroughly explained. The basic medium significantly impacts DP drug adsorption behavior, which has the greatest adsorption energy when the pH is less than 12. It was found that DP adsorption occurs in a bidentate geometry by forming strong bonds between molecular oxygens and carbon atoms on the AC surface. Based on theoretical calculations interaction mechanisms of DP on the AC (001) surface were proposed.