Adsorption of aminomethylphosphonic acid on pristine graphene and graphene doped with transition metals: A theoretical study

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dc.contributor.affiliationUniversidad Andres Bello
dc.contributor.affiliationUniversidad de Las Americas - Chile
dc.contributor.authorSacanamboy, Dumer S.
dc.contributor.authorQuispe-Corimayhua, Luis
dc.contributor.authorTilvez, Elkin A.
dc.contributor.authorYáñez, Osvaldo
dc.date.accessioned2025-04-22T03:02:30Z
dc.date.available2025-04-22T03:02:30Z
dc.date.issued2024-09
dc.description.abstractAminomethylphosphonic acid (AMPA), a glyphosate breakdown product, exhibits environmental persistence, raising concerns. This study investigates AMPA adsorption on pristine and transition metal-doped graphene using quantum theory of atoms in molecules calculations. Results revealed favorable adsorption energies for pristine graphene, significantly enhanced by doping, with Co-doped graphene exhibiting the highest adsorption energy. Interactions were predominantly physisorption, and doping did not significantly alter graphene's electronic structure. Tight-binding dynamics simulations demonstrated efficient AMPA adsorption on doped graphene, with Co exhibiting the strongest binding affinity. These findings highlight the potential of transition metal-doped graphene as an effective adsorbent for removing AMPA from water sources.
dc.description.sponsorshipUniversidad de la Amazonia [G-004]; Scholarship Program/BECAS DOCTORADO UNAB [UDLA-PIR202409]; Acknowledgments The D. S.-S. and E. T. thank the Vice-Rector for Research and vation of the Universidad de la Amazonia for the support provided during the execution of the research project code G-004. Scholarship Program/BECAS DOCTORADO UNAB (D. S.-S. and L. Q.-C) . gratefull acknowledge the UDLA-PIR202409. Powered@NLHPC: research was partially supported by the supercomputing infrastructure of the NLHPC (ECM-02) .
dc.format.mimetypeapplication/pdf
dc.identifier.citationChemical Physics Letters, 850, 141481. https://doi.org/10.1016/j.cplett.2024.141481
dc.identifier.doihttps://doi.org/10.1016/j.cplett.2024.141481
dc.identifier.issn0009-2614
dc.identifier.orcidhttps://orcid.org/0000-0002-4834-6591
dc.identifier.orcidhttps://orcid.org/0000-0001-9201-8037
dc.identifier.orcidhttps://orcid.org/0000-0001-8993-9353
dc.identifier.orcidhttps://orcid.org/0000-0002-3689-3125
dc.identifier.rorhttps://ror.org/01qq57711
dc.identifier.rorhttps://ror.org/03gsgk545
dc.identifier.rorhttps://ror.org/0166e9x11
dc.identifier.scopusauthorid59165557800
dc.identifier.scopusauthorid59165586500
dc.identifier.scopusauthorid36652090800
dc.identifier.scopusauthorid55794064800
dc.identifier.urihttps://repositorio.udla.cl/handle/udla/1750
dc.language.isoeng
dc.publisherElsevier BV
dc.relation.fundingUniversidad de la Amazonía, (G-004, UDLA-PIR202409)
dc.relation.fundingUniversidad de la Amazonia [G-004]
dc.relation.fundingScholarship Program/BECAS DOCTORADO UNAB [UDLA-PIR202409]
dc.relation.isindexedbyWeb of Science
dc.relation.issn0009-2614
dc.rights.urihttps://www.elsevier.com/tdm/userlicense/1.0/
dc.sourceCHEMICAL PHYSICS LETTERS
dc.source.urihttps://doi.org/10.1016/j.cplett.2024.141481
dc.subjectAminomethylphosphonic acid
dc.subjectGraphene
dc.subjectTransition metals
dc.subjectAdsorption
dc.subjectDensity functional theory
dc.subject.lcshGrafeno
dc.subject.lcshMetales de transición
dc.subject.lcshAdsorción
dc.subject.oecd11 Ciencias Naturales
dc.titleAdsorption of aminomethylphosphonic acid on pristine graphene and graphene doped with transition metals: A theoretical study
dc.typejournal article
dc.type.coarhttp://purl.org/coar/resource_type/c_6501
dc.type.driverinfo:eu-repo/semantics/article
oaire.citation.titleCHEMICAL PHYSICS LETTERS
oaire.citation.volume850
udla.curacion.controljmvg
udla.oecd.area1 Ciencias Naturales

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