Experimental and Computational Evaluation of Heavy Metal Cation Adsorption for Molecular Design of Hydrothermal Char

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dc.authoridDeskins, Nathaniel/0000-0002-0041-7960
dc.authoridTimko, Michael/0000-0001-8767-1613
dc.contributor.authorDelahaye, Louise
dc.contributor.authorHobson, John Thomas
dc.contributor.authorRando, Matthew Peter
dc.contributor.authorSweeney, Brenna
dc.contributor.authorBrown, Avery Bernard
dc.contributor.authorTompsett, Geoffrey Allen
dc.contributor.authorAtes, Ayten
dc.date.accessioned2024-10-26T18:07:37Z
dc.date.available2024-10-26T18:07:37Z
dc.date.issued2020
dc.departmentSivas Cumhuriyet Üniversitesi
dc.description.abstractA model hydrochar was synthesized from glucose at 180 degrees C and its Cu(II) sorption capacity was studied experimentally and computationally as an example of molecular-level adsorbent design. The sorption capacity of the glucose hydrochar was less than detection limits (3 mg g(-1)) and increased significantly with simple alkali treatments with hydroxide and carbonate salts of K and Na. Sorption capacity depended on the salt used for alkali treatment, with hydroxides leading to greater improvement than carbonates and K(+)more than Na+. Subsequent zeta potential and infrared spectroscopy analysis implicated the importance of electrostatic interactions in Cu(II) sorption to the hydrochar surface. Computational modeling using Density Functional Theory (DFT) rationalized the binding as electrostatic interactions with carboxylate groups; similarly, DFT calculations were consistent with the finding that K(+)was more effective than Na(+)at activating the hydrochar. Based on this finding, custom-synthesized hydrochars were synthesized from glucose-acrylic acid and glucose-vinyl sulfonic acid precursors, with subsequent improvements in Cu(II) adsorption capacity. The performance of these hydrochars was compared with ion exchange resins, with the finding that Cu(II)-binding site stoichiometry is superior in the hydrochars compared with the resins, offering potential for future improvements in hydrochar design.
dc.description.sponsorshipU.S. National Science Foundation [ENG/CBET 1605916]
dc.description.sponsorshipThe work was funded by the U.S. National Science Foundation (ENG/CBET 1605916).
dc.identifier.doi10.3390/en13164203
dc.identifier.issn1996-1073
dc.identifier.issue16
dc.identifier.scopus2-s2.0-85090510107
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.3390/en13164203
dc.identifier.urihttps://hdl.handle.net/20.500.12418/29586
dc.identifier.volume13
dc.identifier.wosWOS:000564607400001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherMdpi
dc.relation.ispartofEnergies
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjecthydrochar
dc.subjectalkali treatment
dc.subjectcopper ions
dc.subjectadsorption
dc.subjectcomputational
dc.titleExperimental and Computational Evaluation of Heavy Metal Cation Adsorption for Molecular Design of Hydrothermal Char
dc.typeArticle

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