On the computer simulations of carbon nanoparticles porosity: statistical mechanics model for CO2 and N2 adsorption isotherms
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A new approach model was developed for the pore size characterization of carbon porous materials, using adsorption gases. The experimental adsorption isotherms of CO2 and N2 onto carbon nanoparticles were used to test the validity of such model. The Trimodal-Gauss-Monolayer model has been found to adjust well the experimental data of CO2 sorption at 273 K and has allowed detect the ultra-micropores till 0.7 nm. For the mesopores and macropores, it has been concluded that the N2 sorption isotherms at 77 K are suitable to characterize this kind of porosity. These isotherms have been well fitted with the Gauss-Monolayer/Gauss-Finite Multilayer model derived from the same approach. Thereby, the novel method can be used as a generalized technique for the simulation of type IVa isotherms. Indeed, this novel method agreed with other methods, NLDFT, QSDFT, and VBS available for pore size distribution.
KeywordsCarbon nanoparticles Pore size distribution Statistical mechanics modeling N2 adsorption/desorption and CO2 adsorption isotherms
This research has been partially supported by the research project N MAT2015-68394-R from MINECO (Spain).
- Bergaoui, M., Khalfaoui, M., Villarroel-Rocha, J., Barrera, D., Al-Muhtaseb, S., Enciso, E., Sapag, K., Ben Lamine, A.: New insights on estimating pore size distribution of latex particles: statistical mechanics approach and modeling. Microporous Mesoporous Mater. 224, 360–371 (2016)CrossRefGoogle Scholar
- Gregg, S., Sing, K.: Adsorption, Surface Area and Porosity. Academic Press, New York (1982)Google Scholar
- Grehov, V., Kalnacs, J., Mishnev, A., Kundzins, K.: Nitrogen adsorption on graphene sponges synthesized by annealing a mixture of nickel and carbon powders. Latv. J. Phys. Tech. Sci. 54, 36–48 (2017)Google Scholar
- Leo, W.R.: Statistics and the Treatment of Experimental Data, Techniques for Nuclear and Particle Physics Experiments, pp. 81–113. Springer, New York (1994)Google Scholar
- Nagaraju, K., Reddy, R., Reddy, N.: A review on protein functionalized carbon nanotubes. J. Appl. Biomater. Funct. Mater. 13, e301–e312 (2015)Google Scholar
- Nicholson, D.: Simulation of adsorption in model microporous graphite, In: Rodriguez-Reinoso, F., Rouquerol, J., Sing, K.S.W., Unger, K.K. (eds.) Studies in Surface Science and Catalysis, pp. 11–20. Elsevier, Amsterdam (1991)Google Scholar
- Rodriguez-Reinoso, F., Linares-Solano, A.: Chemistry and Physics of Carbon. Marcel Dekker, New York (1988)Google Scholar
- Rouquerol, F., Rouquerol, J., Sing, K.: Adsorption by Powders and Porous Solids: Principles, Methodology and Applications. Academic Press, London (1999)Google Scholar
- Rouquerol, J., Rouquerol, F., Llewellyn, P., Maurin, G., Sing, K.S.: Adsorption by Powders and Porous Solids: Principles, Methodology and Applications. Academic Press, San Diego (2013)Google Scholar
- Zeller, M., Lorrmann, V., Reichenauer, G., Wiener, M., Pflaum, J.: Relationship between structural properties and electrochemical characteristics of monolithic carbon xerogel-based electrochemical double-layer electrodes in aqueous and organic electrolytes. Adv. Energy Mater. 2, 598–605 (2012)CrossRefGoogle Scholar
- Zhang, L., Yang, X., Zhang, F., Long, G., Zhang, T., Leng, K., Zhang, Y., Huang, Y., Ma, Y., Zhang, M.: Controlling the effective surface area and pore size distribution of sp2 carbon materials and their impact on the capacitance performance of these materials. J. Am. Chem. Soc. 135, 5921–5929 (2013)CrossRefGoogle Scholar