Pore size distribution of ordered nanostructured carbon CMK-3 by means of experimental techniques and Monte Carlo simulations

• Published in: Microporous and mesoporous materials 2013-11, Vol.180, p.71-78
• Main Authors: Barrera, Deicy, Dávila, Mara, Cornette, Valeria, de Oliveira, J.C. Alexandre, López, Raúl H., Sapag, Karim
• Format: Article
• Language: English
• Subjects: Chemistry; Colloidal state and disperse state; Exact sciences and technology; General and physical chemistry; Grand canonical Monte Carlo; Nanostructured carbon; Pore size distribution; Porous materials
• ISSN: 1387-1811; 1873-3093
• DOI: 10.1016/j.micromeso.2013.06.028

[Display omitted] •Very ordered mesoporous carbon was successfully synthesized and characterized.•GCMC method based on two pores geometries is proposed to obtain the PSD.•The kernel used in GCMC simulation is a mixture of slit and cylindrical pores.•The method selected slits for micro and larges pores and cylindrical for mesopores.•Good agreement between the proposed methods and QSDFT methods were found. The design and study of new materials with specific properties is interesting in several scientific and technological fields. In the last years, nanostructured carbons (NC) have rapidly attracted the attention of some researchers due to their physicochemical properties useful for many applications among them in adsorption and catalysis. In this work, the synthesis of a NC was carried out by a nanocasting method, using as a template a very ordered mesoporous material (SBA-15) and sucrose as carbon source. The final material consists of an ordered arrangement of parallel carbon nanorods bonded with some carbon nanowires (CMK-3 type), formed in the mesopores and micropores of the inorganic matrix. The inorganic matrix and the NC were structurally characterized by X-ray diffraction, texturally by N2 sorption at 77K, and morphologically by scanning electron microscopy. The Nitrogen experimental isotherms were simulated using Grand Canonical Monte Carlo (GCMC) method based on two kernels using slit and cylindrical pore models. From these models were obtained the pore size distributions (PSD) which were compared with those obtained by Quenched Solid Density Functional Theory (QSDFT) model. The GCMC simulation showed a good agreement with experimental adsorption isotherms and some differences with the corresponding pore size distribution obtained by Density Functional Theories Methods. These correlations validate the presented GCMC method as an alternative to study in detail the porosity of these materials.