FOA 11, 11th International Conference on the Fundamentals of Adsorption

VALERIA CORNETTE; JOSE C.A. DE OLIVEIRA ; DEICY BARRERA; MARA DÁVILA; RAÚL LÓPEZ; KARIM SAPAG

Baltimore

Congreso; FOA 11, 11th International Conference on the Fundamentals of Adsorption; 2013

Energy and environmental problems have created the need of designing new materials that can be used in more efficient processes with high selectivity. Nanostructured carbons(NC) have attracted rapidly attention due to their physicochemical properties, useful in many applications as: separation processes (CH4/CO2 and N2/O2), gas storage(CH4 and H2), gas capture (CO2) and energy storage as electrodes in batteries and supercapacitors. In the present work, pores with slit and cylindrical geometry are assumed to co-exist in undetermined proportions in a NC, and a mixed geometry model, and a method is proposed to obtain the corresponding PSD of such a material. By using the Grand Canonical Monte Carlo (GCMC) simulation method in the continuum space, families of N2 adsorption isotherms are generated both for slit and cylindrical geometry corresponding to different pore sizes. The simulation results showed a good agreement with experimental nitrogen adsorption isotherms at 77K. This first step in linking the GCMC simulation to the synthesis and characterization of this kind of materials is the basis to optimize their possible applications. Finally, the results for the pore sizes were compared with those obtained by a recently reported QSDFT-method (Gor, G. Y., Thommes, M., Cychosz, K. a., & Neimark, A. V. (2012). Carbon, 50 (4), 1583–1590.)], proposed to evaluate the pore-size distribution (PSD) of these materials.