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dc.title A first principles study of pristine and Al doped activated carbon interacting with 5-Fluorouracil anticancer drugs en
dc.type Artículo es
dcterms.abstract The 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. en
dcterms.issued 2018
dcterms.language Inglés es
dcterms.license Attribution-NonCommercial-ShareAlike 4.0 International (BY-NC-SA 4.0) es
dcterms.subject 5-Fluorouracil en
dcterms.subject DFT en
dcterms.subject Al-doped en
dcterms.subject Activated Carbon en
dcterms.subject VASP en
cic.version info:eu-repo/semantics/publishedVersion es Román, G. es Noseda Grau, Emilia es Díaz Compañy, Andrés Carlos Daniel es Brizuela, G. es Juan, Alfredo es Simonetti, Sandra es
cic.lugarDesarrollo Universidad Nacional del Sur es
dcterms.subject.materia Físico-Química, Ciencia de los Polímeros, Electroquímica es
dcterms.identifier.url Recurso online es
dcterms.identifier.other es
dcterms.isPartOf.issue vol. 41, no.9 es
dcterms.isPartOf.series European Physical Journal E es
cic.isPeerReviewed true es
cic.isFulltext true es


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