Eur. Phys. J. E (2018) 41: 107
https://doi.org/10.1140/epje/i2018-11718-4

Regular Article

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

¹ Instituto de Física del Sur (IFISUR), Departamento de Física, Universidad Nacional del Sur (UNS), CONICET, Av. L. N. Alem 1253, B8000CPB, Bahía Blanca, Argentina
² Comisión de Investigaciones Científicas (CIC), Calle 526 e/10 y 11, 1900, La Plata, Argentina
³ Universidad Tecnológica Nacional (UTN), 11 de Abril 461, B8000LMI, Bahía Blanca, Argentina

^* e-mail: ssimonet@uns.edu.ar

Received: 11 June 2018
Accepted: 22 August 2018
Published online: 19 September 2018

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.