Experimental and molecular dynamics study on dye removal from water by
a graphene oxide-copper-metal organic framework nanocomposite
    Mostafa Dadashi Firouzjaei, Farhad Afkhami Akbari, Milad R. Esfahani, C. Heath Turner, and Siamak Nejati
 Abstract
In this study, a novel copper-based metal-organic framework (Cu-MOF), immobilized on graphene oxide (GO), was fabricated via ultrasonication method. The synthesized GO-Cu-MOF was used as an adsorbent, and the kinetics data for the removal of dye molecules investigated along with the molecular dynamics simulations. Various parameters such as solution temperatures and pH, dye, and adsorbent concentrations were studied to evaluate the performance of the adsorbent in removing a model contaminant based on the real-world water treatment conditions. The synthesized adsorbent was characterized using scanning electron microscopy (SEM), energy dispersive spectroscopy (EDX), transmission electron microscopy (TEM), X-ray photoelectron spectroscopy (XPS), X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), Ultraviolet-visible spectroscopy (UV–vis), Brunauer–Emmett–Teller (BET) analysis, and Zeta Potential. The characterization results showed full exfoliation of GO in Cu-MOF. The adsorption kinetic results followed the rapid adsorption process with a pseudo-second-order characteristic. The GO-Cu-MOF exhibited higher adsorption capacity of 173, 251, and 262 mg/g at 25 °C, 45 °C and 65 °C compared to 106, 117 and 142 mg/g adsorption capacity of Cu-MOF at the same temperature. The dye removal experiments suggest that the acidic condition and the higher temperature (65 °C) favors the adsorption of Methylene blue (MB) on GO-Cu-MOF compound. The molecular dynamics simulation performed to calculate the adsorption energy for Cu-MOF and GO-Cu-MOF. The calculated adsorption energy of -323 (kCal/mol), and -119 (kCal/mol) for GO-Cu-MOF and Cu-MOF was in agreement with the experimental data.
                             Type                         Experimental, Computational
                             Publication           Journal of Water Processing
                             Date                          April 2020
                             Links                        URL
                    
 
 Tags
dye, adsorption, MD simulation, molecular dynamics simulation, metal-organic frameworks, chemical
chemistry, 3d-structure, water, water treatment, environmental treatment, methylene blue
 
BibTex

@article{firouzjaei2020experimental, title={Experimental and molecular dynamics study on dye removal from water by a graphene oxide-copper-metal organic framework nanocomposite}, author={Firouzjaei, Mostafa Dadashi and Afkhami, Farhad Akbari and Esfahani, Milad Rabbani and Turner, C Heath and Nejati, Siamak}, journal={Journal of Water Process Engineering}, volume={34}, pages={101180}, year={2020}, publisher={Elsevier} }