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Adsorption of Hexavalent Chromium Using Activated Carbon Produced from Sargassum ssp.: Comparison between Lab Experiments and Molecular Dynamics Simulations
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SYSNO ASEP 0561862 Document Type J - Journal Article R&D Document Type Journal Article Subsidiary J Článek ve WOS Title Adsorption of Hexavalent Chromium Using Activated Carbon Produced from Sargassum ssp.: Comparison between Lab Experiments and Molecular Dynamics Simulations Author(s) Alvarez-Galvan, Y. (FR)
Minofar, Babak (MBU-M) RID, ORCID
Futera, Z. (CZ)
Francoeur, M. (CZ)
Jean-Marius, C. (FR)
Brehm, N. (FR)
Yacou, C. (FR)
Jauregui-Haza, U. J. (DO)
Gaspard, S. (FR)Article number 6040 Source Title Molecules. - : MDPI
Roč. 27, č. 18 (2022)Number of pages 24 s. Language eng - English Country CH - Switzerland Keywords activated carbon ; sargassum ; biomass valorization ; adsorption ; hexavalent chromium ; molecular dynamics simulation Subject RIV BO - Biophysics OECD category Biophysics Research Infrastructure e-INFRA CZ - 90140 - CESNET, zájmové sdružení právnických osob Method of publishing Open access Institutional support MBU-M - RVO:61388971 UT WOS 000857092700001 EID SCOPUS 85138382656 DOI 10.3390/molecules27186040 Annotation Adsorption is one of the most successful physicochemical approaches for removing heavy metal contaminants from polluted water. The use of residual biomass for the production of adsorbents has attracted a lot of attention due to its cheap price and environmentally friendly approach. The transformation of Sargassum-an invasive brown macroalga-into activated carbon (AC) via phosphoric acid thermochemical activation was explored in an effort to increase the value of Sargassum seaweed biomass. Several techniques (nitrogen adsorption, pH(PZC), Boehm titration, FTIR and XPS) were used to characterize the physicochemical properties of the activated carbons. The SAC600 3/1 was predominantly microporous and mesoporous (39.6% and 60.4%, respectively) and revealed a high specific surface area (1695 m(2)center dot g(-1)). To serve as a comparison element, a commercial reference activated carbon with a large specific surface area (1900 m(2)center dot g(-1)) was also investigated. The influence of several parameters on the adsorption capacity of AC was studied: solution pH, solution temperature, contact time and Cr(VI) concentration. The best adsorption capacities were found at very acid (pH 2) solution pH and at lower temperatures. The adsorption kinetics of SAC600 3/1 fitted well a pseudo-second-order type 1 model and the adsorption isotherm was better described by a Jovanovic-Freundlich isotherm model. Molecular dynamics (MD) simulations confirmed the experimental results and determined that hydroxyl and carboxylate groups are the most influential functional groups in the adsorption process of chromium anions. MD simulations also showed that the addition of MgCl2 to the activated carbon surface before adsorption experiments, slightly increases the adsorption of HCrO4- and CrO42- anions. Finally, this theoretical study was experimentally validated obtaining an increase of 5.6% in chromium uptake. Workplace Institute of Microbiology Contact Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231 Year of Publishing 2023 Electronic address https://www.mdpi.com/1420-3049/27/18/6040
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