Estudio computacional de la eliminación de cloro en una serie de policlorodioxinas utilizando nanotubos de carbono.

Abstract

Polychlorodioxins (PCDDs) are generated from industrial processes and have a high degree of toxicity, for this reason the aim of this work was study theoretically the transformation of toxic PCDDs towards non-toxic molecules using carbon nanotubes (NTCs). The calculations were executed with the VASP 5.3.3 code, with a single k-point, the PW-91 functional was used to determine the exchange-correlation energy as implemented in the generalized gradient approximation. Systems with simple and double NTCs, a molecule of PCDD and hydrogen atoms, were modeled for hydrogenating the toxic PCDD and obtain a non-toxic PCDD, the construction of the systems was carried out using the libraries of the Materials Studio 4.4 software, the interaction of the atoms during the reaction were visualized with VMD 1.9.1 software. The results of the present study indicate that the elimination of chlorine from PCDDs through hydrogenation in carbon nanotubes can be an interesting possibility to reduce the pollution caused by PCDDs in the environment.