A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs

dc.creatorRomán, G.
dc.creatorNoseda Grau, Emilia
dc.creatorDíaz Compañy, Andrés Carlos Daniel
dc.creatorBrizuela, G.
dc.creatorJuan, Alfredo
dc.creatorSimonetti, Sandra
dc.date2018
dc.date.accessioned2022-10-16T23:05:58Z
dc.date.available2022-10-16T23:05:58Z
dc.identifierhttps://digital.cic.gba.gob.ar/handle/11746/10666
dc.identifierRecurso online
dc.identifier.urihttps://repositorioslatinoamericanos.uchile.cl/handle/2250/4414507
dc.descriptionThe adsorption of the 5-Fluorouracil (5-FU) molecule on the pristine and Al-doped activated carbon (AC) was investigated by using the Vienna Ab-initio Simulation Package. It is found that the 5-FU molecule is only weakly adsorbed on the pristine AC with high adsorption energy and large surface distance. The adsorption of the 5-FU molecule on pristine AC is highly disfavored. In contrast, the molecule shows strong interactions with the Al-doped AC confirmed by the lesser adsorption energy, the charge transfers on the Al-modified zone and the significant changes in the DOS at the Fermi level. The results of our study suggest that the Al dopant increases the adsorption capacity of AC enhancing its interactions with polar atoms of the adsorbate, hence improving its adsorption properties.
dc.formatapplication/pdf
dc.languageInglés
dc.relationhttps://doi.org/10.1140/epje/i2018-11718-4
dc.rightshttp://creativecommons.org/licenses/by-nc-sa/4.0/
dc.subjectFísico-Química, Ciencia de los Polímeros, Electroquímica
dc.subject5-Fluorouracil
dc.subjectDFT
dc.subjectAl-doped
dc.subjectActivated Carbon
dc.subjectVASP
dc.titleA first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs


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