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

被引:26
作者
Barrera, Deicy [1 ]
Davila, Mara [1 ]
Cornette, Valeria [1 ]
Alexandre de Oliveira, J. C. [1 ]
Lopez, Raul H. [1 ]
Sapag, Karim [1 ]
机构
[1] Univ Nacl San Luis, CONICET, Inst Fis Aplicada, Lab Salidos Porosos, RA-5700 San Luis, Argentina
关键词
Nanostructured carbon; Pore size distribution; Grand canonical Monte Carlo; DENSITY-FUNCTIONAL THEORY; MESOPOROUS CARBON; MOLECULAR SIMULATION; NITROGEN ADSORPTION; POROUS CARBONS; MICROPOROUS CARBONS; ACTIVATED CARBONS; MODEL; EQUILIBRIUM; ISOTHERMS;
D O I
10.1016/j.micromeso.2013.06.028
中图分类号
O69 [应用化学];
学科分类号
081704 ;
摘要
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 N-2 sorption at 77 K, 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. (C) 2013 Elsevier Inc. All rights reserved.
引用
收藏
页码:71 / 78
页数:8
相关论文
共 46 条
[1]  
Allen M. P., 1987, COMPUTER SIMULATION
[2]  
Barata-Rodrigues PM, 2002, STUD SURF SCI CATAL, V144, P139
[3]   Non-hydrothermal Synthesis of Cylindrical Mesoporous Materials: Influence of the Surfactant/Silica Molar Ratio [J].
Barrera, Deicy ;
Villarroel-Rocha, Jhonny ;
Marenco, Luis ;
Oliva, Marcos I. ;
Sapag, Karim .
ADSORPTION SCIENCE & TECHNOLOGY, 2011, 29 (10) :975-988
[4]  
Bruce PG, 2012, NAT MATER, V11, P19, DOI [10.1038/nmat3191, 10.1038/NMAT3191]
[5]   Adsorption of gases in multimolecular layers [J].
Brunauer, S ;
Emmett, PH ;
Teller, E .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1938, 60 :309-319
[6]   Evaluation of methods for determining the pore size distribution and pore-network connectivity of porous carbons [J].
Cai, Q. ;
Buts, A. ;
Biggs, M. J. ;
Seaton, N. A. .
LANGMUIR, 2007, 23 (16) :8430-8440
[7]   Towards predictive molecular simulations of normal and branched alkane adsorption in carbonaceous engine deposits [J].
da Costa, Jose M. C. Pinto ;
Cracknell, Roger F. ;
Seaton, Nigel A. ;
Sarkisov, Lev .
CARBON, 2011, 49 (02) :445-456
[8]   The effect of the choice of pore model on the characterization of the internal structure of microporous carbons using pore size distributions [J].
Davies, GM ;
Seaton, NA .
CARBON, 1998, 36 (10) :1473-1490
[9]   Calculation of pore size distributions of activated carbons from adsorption isotherms [J].
Davies, GM ;
Seaton, NA ;
Vassiliadis, VS .
LANGMUIR, 1999, 15 (23) :8235-8245
[10]   Predicting adsorption equilibrium using molecular simulation [J].
Davies, GM ;
Seaton, NA .
AICHE JOURNAL, 2000, 46 (09) :1753-1768