Pore Size Distribution of Ordered Nanostructured Carbon CMK-3 by means of Experimental Techniques and Monte Carlo Simulations

BARRERA D.; DÁVILA M.; CORNETTE V.; DE OLIVEIRA, J.C.A; LÓPEZ, R.H.; SAPAG K.

MICROPOROUS AND MESOPOROUS MATERIALS

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2013 vol. 180 p. 71 - 78

1387-1811

AbstractThe design of new materials with specific properties is interesting in several fields. In thelast 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 the nanocasting method using a very ordered mesoporous material (SBA-15) as template and sucrose as carbon source.The inorganic template was synthesized by a non-hydrothermal route. The final material consists in an ordered arrangement of parallel carbon nanorods bonded with some carbon nanowires (CMK-3 type) formed from the mesopores and micropores of the inorganic matrix, respectively.The inorganic matrix and the NC were structurally characterized by X-ray diffraction, texturally by N2 sorption at 77 K and morphologically by scanning electron microscopy. Since the material obtained is very ordered, it is possible to simulate it with simple geometric models. 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 and a mixture of them 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, validating the GCMC method as an alternative to study in detail the porosity for this type of materials.