Logo do repositório
 
Publicação

Sustainable Remediation of Pharmaceuticals Using Crop-Residue-Derived Carbons: Bridging Multi-Component Adsorption and DFT Perspectives

2026Artigo científico Acesso aberto
Ver registo simples
datacite.subject.fosEngenharia e Tecnologia::Engenharia Química
datacite.subject.fosCiências Naturais::Ciências Químicas
datacite.subject.fosEngenharia e Tecnologia::Engenharia do Ambiente
datacite.subject.sdg06:Água Potável e Saneamento
datacite.subject.sdg12:Produção e Consumo Sustentáveis
datacite.subject.sdg09:Indústria, Inovação e Infraestruturas
datacite.subject.sdg04:Educação de Qualidade
dc.contributor.authorKurtebayeva, Assel A.
dc.contributor.authorÁlvarez-Torrellas, Silvia
dc.contributor.authorGarcía, Juan
dc.contributor.authorGomes, Helder T.
dc.contributor.authorGarrido-Zoido, Juan M.
dc.contributor.authorGil, Maria Victoria
dc.contributor.authorOrynbayev, Seitzhan A.
dc.contributor.authorKalmakhanova, Marzhan S.
dc.date.accessioned2026-06-30T15:51:08Z
dc.date.available2026-06-30T15:51:08Z
dc.date.issued2026
dc.description.abstractThis work is devoted to the synthesis and comprehensive study of activated carbons (ACs) obtained from agricultural wastes—specifically corn cob (C) and onion (O)—for the effective removal of paracetamol (PCM) and sulfamethoxazole (SMX) from aqueous media. The synthesis was carried out by chemical activation using H3PO4, HNO3, and NaOH as activating agents, which made it possible to obtain materials with a clearly defined microporous structure (microporous fraction Vmicro/Vtotal = 0.75–0.81) and specific surface chemistry. Particular attention was paid to studying the kinetics and equilibrium of adsorption in both single-component and binary (two-pollutant) systems. It was established that the equilibrium time is 8 h, and the experimental data are best described by a pseudo-second-order kinetic model. During binary adsorption tests, the competitive behavior was observed for certain materials, such as the corn-derived carbon activated with HNO3 (AC-CN) and the onion-derived carbon activated with HNO3 (AC-ON), where molecules compete for active sites. Conversely, synergistic effects were identified in other systems, controlled by specific surface-functional groups and hydration effects. The maximum adsorption capacity was found to be 29.4 mg∙g−1 for PCM on the AC-CN sample. Adsorption mechanisms, including multilayer isotherm profiles and the competition between pollutant and water molecules, were interpreted using quantum chemical calculations within the framework of Density Functional Theory (DFT). These calculations revealed that partial deprotonation and intense solvation of SMX molecules at natural pH reduce their adsorption capacity. In contrast, the PCM structure favors π-π interactions and the formation of strong hydrogen bonds with oxygen-containing groups on the carbon surface. These results demonstrate the high potential of using agro-industrial waste to create a new generation of selective adsorbents with tailored surface properties.eng
dc.description.sponsorshipThis research has been supported by the Funding Program of the Republic of Kazakhstan by the Ministry of Higher Education and Science (grant BR24992867) and by Base Funding of CIMO (UIDB/00690/2020) through FEDER under Program PT2020. Also, the Spanish MICINN has funded this work through QUATERVAL (PID2023-150365OB-100) and CATAD3.0 (PID2020-116478RB-100) research projects. MVG also thanks the Junta de Extremadura and the European Regional Development Fund (ERDF/FEDER) through Grant No. GR24020. The authors are grateful for the Supercomputer facility LUSITANIA funded by CenitS and the Computaex Foundation.
dc.identifier.citationKurtebayeva, Assel A.; Alvarez-Torrellas, Silvia; Garcia, Juan; Gomes, Helder T.; Garrido-Zoido, Juan M.; Gil, Maria Victoria; Orynbayev, Seitzhan A.; Kalmakhanova, Marzhan S. (2026). Sustainable Remediation of Pharmaceuticals Using Crop-Residue-Derived Carbons: Bridging Multi-Component Adsorption and DFT Perspectives. Molecules. ISSN 1420-3049. 31:7, p. 1-27
dc.identifier.doi10.3390/molecules31071162
dc.identifier.issn1420-3049
dc.identifier.urihttp://hdl.handle.net/10198/36961
dc.language.isoeng
dc.peerreviewedyes
dc.publisherMDPI
dc.relationMountain Research Center - UIDP/00690/2020
dc.relationMountain Research Center - UIDB/00690/2020
dc.relation.ispartofMolecules
dc.rights.urihttp://creativecommons.org/licenses/by-nc/4.0/
dc.subjectActivated carbon
dc.subjectAdsorption
dc.subjectAgro-industrial waste
dc.subjectChemical activation
dc.subjectEmerging contaminants
dc.titleSustainable Remediation of Pharmaceuticals Using Crop-Residue-Derived Carbons: Bridging Multi-Component Adsorption and DFT Perspectiveseng
dc.typejournal article
dspace.entity.typePublication
oaire.awardNumberUIDP/00690/2020
oaire.awardNumberUIDB/00690/2020
oaire.awardTitleMountain Research Center - UIDP/00690/2020
oaire.awardTitleMountain Research Center - UIDB/00690/2020
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDP%2F00690%2F2020/PT
oaire.awardURIinfo:eu-repo/grantAgreement/FCT/6817 - DCRRNI ID/UIDB%2F00690%2F2020/PT
oaire.citation.endPage27
oaire.citation.issue7
oaire.citation.startPage1
oaire.citation.titleMolecules
oaire.citation.volume31
oaire.fundingStream6817 - DCRRNI ID
oaire.fundingStream6817 - DCRRNI ID
oaire.versionhttp://purl.org/coar/version/c_970fb48d4fbd8a85
person.familyNameGomes
person.givenNameHelder T.
person.identifier.ciencia-id6218-1E19-13EE
person.identifier.orcid0000-0001-6898-2408
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.identifierhttp://doi.org/10.13039/501100001871
project.funder.nameFundação para a Ciência e a Tecnologia
project.funder.nameFundação para a Ciência e a Tecnologia
relation.isAuthorOfPublication0eb96337-224a-4339-9918-334436fbbb99
relation.isAuthorOfPublication.latestForDiscovery0eb96337-224a-4339-9918-334436fbbb99
relation.isProjectOfPublication0aac8939-28c2-46f4-ab6b-439dba7f9942
relation.isProjectOfPublication29718e93-4989-42bb-bcbc-4daff3870b25
relation.isProjectOfPublication.latestForDiscovery0aac8939-28c2-46f4-ab6b-439dba7f9942

Ficheiros

Principais
A mostrar 1 - 1 de 1
Miniatura
Nome:
Sustainable Remediation of Pharmaceuticals.pdf
Tamanho:
2.54 MB
Formato:
Adobe Portable Document Format
Ver/Abrir
Licença
A mostrar 1 - 1 de 1
Miniatura indisponível
Nome:
license.txt
Tamanho:
1.75 KB
Formato:
Item-specific license agreed upon to submission
Descrição:
Ver/Abrir

Coleções

CIMO - Artigos em Revistas Indexados à WoS/Scopus