DFT study of 5-Fluorouracil drug absorbed on doped activated carbon

A. JUAN; G. BRIZUELA; A. ROMAN; S. SIMONETTI

Singapur

Congreso; Advanced Materials World Congress; 2018

Density functional theory (DFT) calculations performed by the Vienna Ab-initio Simulation Package (VASP) using the DFT-D2 method were utilized to investigate the adsorption of 5-FU on pristine and Al-doped activated carbon (AC). Over pristine AC, the 5-FU molecule undergoes weak physical adsorption due to van der Waals interactions between the aromatic ring of the molecule and the basal planes of the AC. Considering the different geometries taking for 5-FU on functionalize AC, Al was found to interact most strongly with polar atoms of the molecule. These results suggest that Al-doped AC could have great potential for use in farmacological applications as an adsorbent of 5-FU molecule.