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

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

*Corresponding author for this work

Research output: Contribution to journalArticle

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.

Original languageEnglish
Pages (from-to)25441-25446
Number of pages6
JournalJournal of Physical Chemistry C
Volume118
Issue number44
Early online date7 Oct 2014
DOIs
Publication statusPublished - 6 Nov 2014
Externally publishedYes

Fingerprint

Silicon Dioxide
Silica
silicon dioxide
Adsorption
Carbon Dioxide
adsorption
carbon dioxide
Carbon dioxide
Kinetics
Ethane
Methane
kinetics
Pore structure
ethane
Monte Carlo method
surface roughness
Monte Carlo methods
methane
low pressure
selectivity

Cite this

Ferreiro-Rangel, Carlos A. ; Seaton, Nigel A. ; Düren, Tina. / Grand-canonical Monte Carlo adsorption studies on SBA-2 periodic mesoporous silicas. In: Journal of Physical Chemistry C. 2014 ; Vol. 118, No. 44. pp. 25441-25446.
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Grand-canonical Monte Carlo adsorption studies on SBA-2 periodic mesoporous silicas. / Ferreiro-Rangel, Carlos A.; Seaton, Nigel A.; Düren, Tina.

In: Journal of Physical Chemistry C, Vol. 118, No. 44, 06.11.2014, p. 25441-25446.

Research output: Contribution to journalArticle

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