Influence of activated carbon porosity and surface oxygen functionalities’ presence on adsorption of acetonitrile as a simple polar volatile organic compound

Based on series of porous carbon models, systematic Monte Carlo studies on the adsorption of acetonitrile (as a simple representative of polar volatile organic compounds) were performed. The influence of porosity and chemical composition of the carbon surface on CH ₃CN adsorption was studied and it...

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Bibliographic Details
Published in:Environmental technology 2015-08, Vol.36 (15), p.1984-1999
Main Author: Furmaniak, Sylwester
Format: Article
Language:English
Subjects:
acetonitrile
Acetonitriles - chemistry
Acetonitriles - isolation & purification
Activated carbon
activated carbons
Adsorption
Charcoal - chemistry
chemical composition
Computer Simulation
energy
environmental technology
Models, Chemical
Models, Molecular
Models, Statistical
Monte Carlo Method
Monte Carlo simulations
Oxygen
Oxygen - chemistry
Porosity
Surface Properties
VOCs
Volatile organic compounds
Volatile Organic Compounds - chemistry
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Summary:Based on series of porous carbon models, systematic Monte Carlo studies on the adsorption of acetonitrile (as a simple representative of polar volatile organic compounds) were performed. The influence of porosity and chemical composition of the carbon surface on CH ₃CN adsorption was studied and it was shown that both the factors influenced the adsorption mechanism. A decrease in the pore size and the introduction of oxygen surface groups led to a rise in adsorption energy and to an increase in the filling of accessible volume in the low-pressure part of the isotherm. However, from a practical point of view, it is easier to increase the adsorption by introducing polar groups on the carbon surface than by modifying the porosity.
ISSN:1479-487X
0959-3330
1479-487X
DOI:10.1080/09593330.2015.1018843