Synergetic effect of carbon nanopore size and surface oxidation on C02 capture from CO2/CH4 mixtures

Sylwester Furmaniak; Piotr Kowalczyk; Artur P Terzyk; Piotr A Gauden; Peter J. F Harris

doi:10.1016/j.jcis.2013.01.044

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Synergetic effect of carbon nanopore size and surface oxidation on C02 capture from CO2/CH4 mixtures

Journal article

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Synergetic effect of carbon nanopore size and surface oxidation on C02 capture from CO2/CH4 mixtures

Sylwester Furmaniak, Piotr Kowalczyk, Artur P Terzyk, Piotr A Gauden and Peter J. F Harris

Journal of Colloid and Interface Science, Vol.397, pp.144-153

2013

DOI: https://doi.org/10.1016/j.jcis.2013.01.044

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Abstract

CO2 capture

Adsorptive separation

Oxidized carbonaceous materials

Molecular simulations

Coalbed methane recovery

We have studied the synergetic effect of confinement (carbon nanopore size) and surface chemistry (the number of carbonyl groups) on CO2 capture from its mixtures with CH4 at typical operating conditions for industrial adsorptive separation (298 K and compressed CO2single bondCH4 mixtures). Although both confinement and surface oxidation have an impact on the efficiency of CO2/CH4 adsorptive separation at thermodynamics equilibrium, we show that surface functionalization is the most important factor in designing an efficient adsorbent for CO2 capture. Systematic Monte Carlo simulations revealed that adsorption of CH4 either pure or mixed with CO2 on oxidized nanoporous carbons is only slightly increased by the presence of functional groups (surface dipoles). In contrast, adsorption of CO2 is very sensitive to the number of carbonyl groups, which can be examined by a strong electric quadrupolar moment of CO2. Interestingly, the adsorbed amount of CH4 is strongly affected by the presence of the co-adsorbed CO2. In contrast, the CO2 uptake does not depend on the molar ratio of CH4 in the bulk mixture. The optimal carbonaceous porous adsorbent used for CO2 capture near ambient conditions should consist of narrow carbon nanopores with oxidized pore walls. Furthermore, the equilibrium separation factor was the greatest for CO2/CH4 mixtures with a low CO2 concentration. The maximum equilibrium separation factor of CO2 over CH4 of ∼18–20 is theoretically predicted for strongly oxidized nanoporous carbons. Our findings call for a review of the standard uncharged model of carbonaceous materials used for the modeling of the adsorption separation processes of gas mixtures containing CO2 (and other molecules with strong electric quadrupolar moment or dipole moment).

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Title: Synergetic effect of carbon nanopore size and surface oxidation on C02 capture from CO2/CH4 mixtures
Authors/Creators: Sylwester Furmaniak - Department of Chemistry, Physicochemistry of Corbon Materials Research Group, N. Copernicus University, Gagarin St. 7, 87-100 Toruń, Poland
Piotr Kowalczyk - Curtin University
Artur P Terzyk - Department of Chemistry, Physicochemistry of Corbon Materials Research Group, N. Copernicus University, Gagarin St. 7, 87-100 Toruń, Poland
Piotr A Gauden - Department of Chemistry, Physicochemistry of Corbon Materials Research Group, N. Copernicus University, Gagarin St. 7, 87-100 Toruń, Poland
Peter J. F Harris - University of Reading
Publication Details: Journal of Colloid and Interface Science, Vol.397, pp.144-153
Publisher: Elsevier
Identifiers: 991005560358307891
Murdoch Affiliation: Centre for Water, Energy and Waste
Language: English
Resource Type: Journal article

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Collaboration types: Domestic collaboration; International collaboration
Citation topics: 2 Chemistry; 2.22 Inorganic & Nuclear Chemistry; 2.22.336 Metal-Organic Frameworks
Web Of Science research areas: Chemistry, Physical
ESI research areas: Chemistry