Molecular characterization of the adsorptive properties of extended graphene towards polyaromatic compounds of environmental interest: chrysene, benzo[a]anthracene, benzo[a]pyrene and benzo[b]fluoranthene

Issue title: V Congress of Theoretical and Computational Physical Chemistry, 8-10 of December of 2014, Altos de Pipe, Caracas, Venezuela

Guest editors: Fernando Ruette, Anibal Sierralta, Morella Sánchez and Ney Luiggi

Article type: Research Article

Authors: Araujo, Vianeis^{a; b} | Cubillán, Nestor^{c; *} | Lindo-Oñate, Oscar^d | Castellano, Olga^e

Affiliations: [a] Facultad de Ingeniería, Grupo de Investigación GIFES, Universidad de la Guajira, Riohacha, La Guajira, Colombia | [b] Laboratorio de Química Inorgánica Teórica, Facultad Experimental de Ciencias, La Universidad del Zulia, Maracaibo, Venezuela | [c] Programa de Química, Facultad de Ciencias Básicas, Universidad del Atlántico, Barranquilla, Colombia | [d] Facultad de Ingeniería, Grupo de Investigación IPATUG, Universidad de la Guajira, Riohacha, La Guajira, Colombia | [e] PDVSA-Intevep, El Tambor, Los Teques, Venezuela

Correspondence: [*] Corresponding author: Nestor Cubillán, Programa de Química, Facultad de Ciencias Básicas, Universidad del Atlántico, Barranquilla, Colombia. E-mail:nestorcubillan@mail.uniatlantico.edu.co;njca12@gmail

Abstract: The geometry, electronic properties and energy of the complexes formed between an extended graphene and polycyclic aromatic hydrocarbons,PAHs, were investigated at the Density Functional Theory (DFT) level. We have studied the interaction of benzo[a]pyrene, chrysene, benzo[a]anthracene and benzo[b]fluoranthene with graphene models of dimensions of 15 Å, × 15 Å and 20 Å × 20 Å. These calculations were performed within the generalized gradient approximation GGA using the HCTH functional and the numerical DNP basis set. According to the results, the HCTH/DNP methodology can qualitatively describe attractive interactions occurring between the weakly-polar systems, verifying the formation of molecular complexes stabilized by Keesom or Debye forces. The interaction dipole moments and polarizabilities indicate that the interaction of permanent dipoles and induced dipoles are responsible for the complex formation in weakly polar PAHs. These results are useful to understand the processes of adsorption of PAHs by graphene.

Keywords: Graphene, weakly-polar PAHs, DFT

DOI: 10.3233/JCM-160658

Journal: Journal of Computational Methods in Sciences and Engineering, vol. 17, no. 1, pp. 29-37, 2017