Grand-canonical Monte Carlo adsorption studies on SBA-2 periodic mesoporous silicas

Carlos A. Ferreiro-Rangel, Nigel A. Seaton, Tina Düren

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1 Citation (Scopus)
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Abstract

SBA-2 and STAC-1 are periodic mesoporous silicas with slightly different structures whose pore networks consist of spherical cavities interconnected by windows. This feature makes them attractive for adsorptive separation processes where the selectivity originates from molecular sieving. Recently, we were able to obtain realistic atomistic models for these materials by means of a kinetic Monte Carlo (kMC) method. In this paper, we evaluate the ability of the model to predict adsorption of both nonpolar (methane and ethane) and polar (carbon dioxide) adsorptives. Predictions are in good agreement with experimental data, demonstrating the potential of these kMC-based models for use in the design of adsorption processes and the materials used in them. In particular, we show that surface roughness is a key feature for predicting adsorption in SBA-2 materials at low pressures; this is especially relevant in prospective applications such as carbon dioxide capture. (Chemical Equation Presented).

Original languageEnglish
Pages (from-to)25441-25446
Number of pages6
JournalJournal of Physical Chemistry C
Volume118
Issue number44
Early online date24 Oct 2014
DOIs
Publication statusPublished - 6 Nov 2014

Keywords

  • mesoporous silica
  • pore networks
  • molecular sieving
  • adsorption

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