Computational methods for adsorption study in wastewater treatment

Malloum, Alhadji; Adegoke, Kayode A.; Ighalo, Joshua O.; Conradie, Jeanet; Ohoro, Chinemerem R.; Amaku, James F.; Oyedotun, Kabir O.; Maxakato, Nobanathi W.; Akpomie, Kovo G.; Okeke, Emmanuel S.; Olisah, Chijioke

doi:10.1016/j.molliq.2023.123008

Cited by 8 publications

(1 citation statement)

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“…Recently, interest in the use of graphene-based materials such as methylene blue for water decontamination has increased, leveraging their large surface area and porous structure for efficient dye molecule adsorption, with removal efficiencies exceeding 95% [ 38 , 39 , 40 ]. Experimental and computational studies, including density functional theory (DFT) analyses, have been conducted to elucidate the adsorption capacity of MB on graphene, GO, and rGO, providing insights into the molecular adsorption mechanisms and predicting material adsorption capacities [ 41 , 42 , 43 , 44 , 45 , 46 ].…”

Section: Introductionmentioning

confidence: 99%

Theoretical and Experimental Analysis of Hydroxyl and Epoxy Group Effects on Graphene Oxide Properties

Jaramillo-Fierro,

Cuenca

2024

Nanomaterials

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In this study, we analyzed the impact of hydroxyl and epoxy groups on the properties of graphene oxide (GO) for the adsorption of methylene blue (MB) dye from water, addressing the urgent need for effective water purification methods due to industrial pollution. Employing a dual approach, we integrated experimental techniques with theoretical modeling via density functional theory (DFT) to examine the atomic structure of GO and its adsorption capabilities. The methodology encompasses a series of experiments to evaluate the performance of GO in MB dye adsorption under different conditions, including differences in pH, dye concentration, reaction temperature, and contact time, providing a comprehensive view of its effectiveness. Theoretical DFT calculations provide insights into how hydroxyl and epoxy modifications alter the electronic properties of GO, improving adsorption efficiency. The results demonstrate a significant improvement in the dye adsorption capacity of GO, attributed to the interaction between the functional groups and MB molecules. This study not only confirms the potential of GO as a superior adsorbent for water treatment, but also contributes to the optimization of GO-based materials for environmental remediation, highlighting the synergy between experimental observations and theoretical predictions in advances in materials science to improve sustainability.

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