Molecular insights and thermodynamic feasibility of phosphate adsorption on Ca-biocomposites using a simplified carbon structure

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dc.contributor.affiliationJimenez-Orozco C., Grupo de Investigación Materiales con Impacto (MAT&MPAC), Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.contributor.affiliationAcelas N., Grupo de Investigación Materiales con Impacto (MAT&MPAC), Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.contributor.affiliationForgionny A., Grupo de Investigación Materiales con Impacto (MAT&MPAC), Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.contributor.affiliationFlórez E., Grupo de Investigación Materiales con Impacto (MAT&MPAC), Facultad de Ciencias Básicas, Universidad de Medellín, Medellín, 050026, Colombia
dc.contributor.authorJimenez-Orozco C.
dc.contributor.authorAcelas N.
dc.contributor.authorForgionny A.
dc.contributor.authorFlórez E.
dc.date.accessioned2024-12-27T20:51:43Z
dc.date.available2024-12-27T20:51:43Z
dc.date.issued2024
dc.descriptionThe removal of phosphorous from water sources is a critical challenge in mitigating water eutrophication. Adsorption using Ca-biocomposite-derived materials has proven to be highly effective for phosphorus removal. These biocomposites contain Ca, CaO, and Ca-(hydr)oxide species, which form Ca-P apatite phases, a potential fertilizer, holding promise for phosphorus recycling and promoting a circular economy. Density Functional Theory calculations were conducted to gain molecular insights into the thermodynamic feasibility of calcium-based adsorbents. Four models were used, viz. Ca2+, CaO monomer and dimmer, and Ca-(hydr)oxide, all embedded in a carbon matrix. Several binding modes were evaluated for [H2PO4]- and [H2PO4.6H2O]-, including monodentate mononuclear, bidentate mononuclear, and bidentate binuclear denticities. Adsorption, enthalpy, and Gibbs free energy changes were used as descriptors, together with Natural Bond Orbitals analysis. The findings indicate that [H2PO4.6H2O]- adsorption is thermodynamically favored primarily on the CaO dimmer, followed by the CaO monomer, and finally on Ca2+, suggesting a preference for binding phosphate through a monodentate mononuclear mode. The [H2PO4]- adsorption on the Ca-(hydr)oxide model was found to resemble the system's pH considering the H2O/OH ratio, an approximation of acid, intermediate, and basic pH conditions. Our research demonstrated the phosphate adsorption feasibility across a range of pH conditions, providing a solid foundation for further analysis such as infrared and X-ray photoelectron spectroscopy. The Ca-(hydr)oxide model effectively simulates interactions between phosphate species and calcium-based adsorbents, approximating real environments. It enhances understanding of adsorption across various chemical environments, including the pH effect, and aligns with observed structural changes during phosphate adsorption. By combining theory with practical applications, this model aids in comprehending phosphate removal processes, guiding adsorbent optimization, and environmental strategies like eutrophication mitigation. © 2024 The Authors
dc.identifier.doi10.1016/j.jenvman.2024.122858
dc.identifier.instnameinstname:Universidad de Medellínspa
dc.identifier.issn3014797
dc.identifier.reponamereponame:Repositorio Institucional Universidad de Medellínspa
dc.identifier.repourlrepourl:https://repository.udem.edu.co/
dc.identifier.urihttp://hdl.handle.net/11407/8681
dc.language.isoeng
dc.publisher.facultyFacultad de Ciencias Básicasspa
dc.relation.citationvolume370
dc.relation.isversionofhttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85206450641&doi=10.1016%2fj.jenvman.2024.122858&partnerID=40&md5=ac75cae708263483dc032b69122b552b
dc.relation.referencesAcelas N.Y.A., Florez E., Theoretical study of phosphate adsorption from wastewater using Al-(hydr)oxide, Desalin. WATER Treat., 66-105, (2017)
dc.relation.referencesAcelas N.Y., Florez E., Chloride adsorption on Fe- and Al-(hydr)oxide: estimation of Gibbs free energies, Adsorption, 24, pp. 243-248, (2018)
dc.relation.referencesAcelas N.Y., Mejia S.M., Mondragon F., Florez E., Density functional theory characterization of phosphate and sulfate adsorption on Fe-(hydr)oxide: reactivity, pH effect, estimation of Gibbs free energies, and topological analysis of hydrogen bonds, Comput. Theor. Chem., 1005, pp. 16-24, (2013)
dc.relation.referencesAcelas N.Y., Hadad C., Restrepo A., Ibarguen C., Florez E., Adsorption of nitrate and bicarbonate on Fe-(Hydr)oxide, Inorg. Chem., 56, pp. 5455-5464, (2017)
dc.relation.referencesAcelas N.Y., Hadad C., Restrepo A., Ibarguen C., Florez E., Adsorption of nitrate and bicarbonate on Fe-(Hydr)oxide, Inorg. Chem., 56, pp. 5455-5464, (2017)
dc.relation.referencesAi D., Ma H., Meng Y., Wei T., Wang B., Phosphorus recovery and reuse in water bodies with simple ball-milled Ca-loaded biochar, Sci. Total Environ., 860, (2023)
dc.relation.referencesAlmanassra I.W., Mckay G., Kochkodan V., Ali Atieh M., Al-Ansari T., A state of the art review on phosphate removal from water by biochars, Chem. Eng. J., 409, (2021)
dc.relation.referencesDeng Y., Et al., Comparative study on characteristics and mechanism of phosphate adsorption on Mg/Al modified biochar, J. Environ. Chem. Eng., 9, (2021)
dc.relation.referencesDu M., Et al., La-doped activated carbon as high-efficiency phosphorus adsorbent: DFT exploration of the adsorption mechanism, Sep. Purif. Technol., 298, (2022)
dc.relation.referencesFlorez E., Jimenez-Orozco C., Acelas N., Unravelling the influence of surface functional groups and surface charge on heavy metal adsorption onto carbonaceous materials: an in-depth DFT study, Mater. Today Commun., 39, (2024)
dc.relation.referencesForgionny A., Acelas N.Y., Jimenez-Orozco C., Florez E., Toward the design of efficient adsorbents for Hg2+ removal: molecular and thermodynamic insights, Int. J. Quant. Chem., 120, (2020)
dc.relation.referencesForgionny A., Jimenez-Orozco C., Florez E., Acelas N., Unraveling the adsorption process of Cd2+ on bio-adsorbents: experimental and theoretical points of view, Cadmium Toxicity Mitigation, pp. 297-326, (2024)
dc.relation.referencesGao J., Et al., Mechanochemical synthesis of calcium-biochar for decontamination of arsenic-containing acid mine drainage, Bioresour. Technol., 390, (2023)
dc.relation.referencesGlendening E.D., Reed A.E., Carpenter J.E., Weinhold F., NBO Version 3.1, (2003)
dc.relation.referencesGonzalez J.D., Mondragon F., Espinal J.F., Effect of calcium on gasification of carbonaceous materials with CO2: a DFT study, Fuel, 114, pp. 199-205, (2013)
dc.relation.referencesHei S., Et al., Redox environment inducing strategy for enhancing biological phosphorus removal in a full-scale municipal wastewater treatment plant, J. Clean. Prod., 376, (2022)
dc.relation.referencesHermann J., DiStasio R.A., Tkatchenko A., First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications, Chem. Rev., 117, pp. 4714-4758, (2017)
dc.relation.referencesHernandez-Navarro C., Perez S., Florez E., Acelas N., Munoz-Saldana J., Sargassum macroalgae from Quintana Roo as raw material for the preparation of high-performance phosphate adsorbent from aqueous solutions, J. Environ. Manag., 342, (2023)
dc.relation.referencesJimenez-Orozco C., Mondragon F., Espinal J.F., Experimental and computational analysis of the formation of surface oxygen functional groups during iron catalyzed char gasification with CO2, Combust. Sci. Technol., 190, pp. 687-706, (2018)
dc.relation.referencesJin X., Et al., Recent advances in the removal and recovery of phosphorus from aqueous solution by metal-based adsorbents: a review, Resour. Conserv. Recycl., 204, (2024)
dc.relation.referencesKeith T.A., Frisch M.J., Inclusion of Explicit Solvent Molecules in a Self-Consistent-Reaction Field Model of Solvation, pp. 22-35, (1994)
dc.relation.referencesLiu X., Shen F., Smith R.L., Qi X., Black liquor-derived calcium-activated biochar for recovery of phosphate from aqueous solutions, Bioresour. Technol., 294, (2019)
dc.relation.referencesLiu Y., Et al., Adsorption recovery of phosphorus in contaminated water by calcium modified biochar derived from spent coffee grounds, Sci. Total Environ., 909, (2024)
dc.relation.referencesLu X., Et al., Screening optimal preparation conditions of low-cost metal-modified biochar for phosphate adsorption and unraveling their influence on adsorption performance, J. Clean. Prod., 425, (2023)
dc.relation.referencesLuo D., Et al., Phosphorus adsorption by functionalized biochar: a review, Environ. Chem. Lett., 21, pp. 497-524, (2023)
dc.relation.referencesOspina-Montoya V., Et al., Performance of novel Ca-biocomposites produced from banana peel and eggshell for highly efficient removal and recovery of phosphate from domestic wastewater, J. Environ. Manag., 352, (2024)
dc.relation.referencesOu W., Et al., Preparation of iron/calcium-modified biochar for phosphate removal from industrial wastewater, J. Clean. Prod., 383, (2023)
dc.relation.referencesPaul K.W., Kubicki J.D., Sparks D.L., Quantum chemical calculations of sulfate adsorption at the Al- and Fe-(Hydr)oxide-H 2 O InterfaceEstimation of Gibbs free energies, Environ. Sci. Technol., 40, pp. 7717-7724, (2006)
dc.relation.referencesPerez S., Munoz-Saldana J., Acelas N., Florez E., Phosphate removal from aqueous solutions by heat treatment of eggshell and palm fiber, J. Environ. Chem. Eng., 9, (2021)
dc.relation.referencesPerez S., Munoz-Saldana J., Garcia-Nunez J.A., Acelas N., Florez E., Unraveling the Ca–P species produced over the time during phosphorus removal from aqueous solution using biocomposite of eggshell-palm mesocarp fiber, Chemosphere, 287, (2022)
dc.relation.referencesPerez S., Giraldo S., Forgionny A., Florez E., Acelas N., Eco-friendly reuse of agricultural wastes to produce biocomposites with high potential in water treatment and fertilizers, Biomass Convers. Biorefinery, 14, pp. 8537-8547, (2024)
dc.relation.referencesQuisperima A., Perez S., Florez E., Acelas N., Valorization of potato peels and eggshells wastes: Ca-biocomposite to remove and recover phosphorus from domestic wastewater, Bioresour. Technol., 343, (2022)
dc.relation.referencesRamirez A., Perez S., Florez E., Acelas N., Utilization of water hyacinth (Eichhornia crassipes) rejects as phosphate-rich fertilizer, J. Environ. Chem. Eng., 9, (2021)
dc.relation.referencesRamirez-Munoz A., Perez S., Florez E., Acelas N., Recovering phosphorus from aqueous solutions using water hyacinth (Eichhornia crassipes) toward sustainability through its transformation to apatite, J. Environ. Chem. Eng., 9, (2021)
dc.relation.referencesSamaraweera H., Et al., Sustainable phosphate removal using Mg/Ca-modified biochar hybrids: current trends and future outlooks, Case Stud. Chem. Environ. Eng., 8, (2023)
dc.relation.referencesSarker P., Et al., Thermally modified bamboo-eggshell adsorbent for phosphate recovery and its sustainable application as fertilizer, Environ. Res., 231, (2023)
dc.relation.referencesWang G., Et al., La(III) loaded Fe(III) cross–linked chitosan composites for efficient removal of phosphate from wastewater: performance and mechanisms, J. Clean. Prod., 379, (2022)
dc.relation.referencesXu Y., Et al., A novel Ca-modified biochar for efficient recovery of phosphorus from aqueous solution and its application as a phosphorus biofertilizer, Nanomaterials, 12, (2022)
dc.relation.referencesYi Y., Fu Y., Wang Y., Xu Z., Diao Z., Lanthanum/iron co-modified biochar for highly efficient adsorption of low-concentration phosphate from aqueous solution, J. Environ. Chem. Eng., 12, (2024)
dc.relation.referencesYin Q., Liu M., Li Y., Li H., Wen Z., Computational study of phosphate adsorption on Mg/Ca modified biochar structure in aqueous solution, Chemosphere, 269, (2021)
dc.relation.referencesZhang Y., Liu J., Density functional theory study of arsenic adsorption on the Fe 2 O 3 (001) surface, Energy Fuels, 33, pp. 1414-1421, (2019)
dc.relation.referencesZhang X., Et al., MgO-modified biochar by modifying hydroxyl and amino groups for selective phosphate removal: insight into phosphate selectivity adsorption mechanism through experimental and theoretical, Sci. Total Environ., 918, (2024)
dc.relation.referencesZhang X., Et al., Leaching characteristics of nutrients in food waste digestate-derived biochar, Bioresour. Technol., 399, (2024)
dc.rights.accessrightsinfo:eu-repo/semantics/restrictedAccess
dc.sourceJournal of Environmental Management
dc.sourceJ. Environ. Manage.
dc.sourceScopus
dc.subjectBiocompositeseng
dc.subjectCalciumeng
dc.subjectDFTeng
dc.subjectPhosphateeng
dc.subjectPhosphorouseng
dc.subjectWater eutrophicationeng
dc.subjectAdsorbentseng
dc.subjectApatiteeng
dc.subjectBioremediationeng
dc.subjectDiffusioneng
dc.subjectDriers (materials)eng
dc.subjectElastineng
dc.subjectEntropyeng
dc.subjectEutrophicationeng
dc.subjectGas adsorptioneng
dc.subjectGibbs free energyeng
dc.subjectpH effectseng
dc.subjectPhosphate fertilizerseng
dc.subjectTemperatureeng
dc.subjectBiocompositeeng
dc.subjectCa 2+eng
dc.subjectDFTeng
dc.subjectMolecular insightseng
dc.subjectMonodentate mononucleareng
dc.subjectpH conditioneng
dc.subjectPhosphate adsorptioneng
dc.subjectPhosphorouseng
dc.subjectThermodynamic feasibilityeng
dc.subjectWater eutrophicationeng
dc.subjectFree energyeng
dc.titleMolecular insights and thermodynamic feasibility of phosphate adsorption on Ca-biocomposites using a simplified carbon structureeng
dc.typeArticle
dc.type.localArtículo de revistaspa
dc.type.versioninfo:eu-repo/semantics/publishedVersion

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