Román G, Noseda Grau E, Díaz Compañy A, Brizuela G, Juan A, Simonetti S
Instituto de Física del Sur (IFISUR), Departamento de Física, Universidad Nacional del Sur (UNS), CONICET, Av. L. N. Alem 1253, B8000CPB, Bahía Blanca, Argentina.
Comisión de Investigaciones Científicas (CIC), Calle 526 e/10 y 11, 1900, La Plata, Argentina.
Eur Phys J E Soft Matter. 2018 Sep 19;41(9):107. doi: 10.1140/epje/i2018-11718-4.
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.
利用维也纳从头算模拟软件包研究了5-氟尿嘧啶（5-FU）分子在原始活性炭和铝掺杂活性炭（AC）上的吸附情况。研究发现，5-FU分子仅以高吸附能和大表面距离微弱吸附在原始AC上。5-FU分子在原始AC上的吸附极不受青睐。相比之下，该分子与铝掺杂AC表现出强烈的相互作用，这通过较低的吸附能、铝改性区域的电荷转移以及费米能级处态密度的显著变化得到证实。我们的研究结果表明，铝掺杂剂提高了AC的吸附能力，增强了其与吸附质极性原子的相互作用，从而改善了其吸附性能。
