abstract
Efficient separation of CO2/CH4 is critical in biogas upgrading, requiring highly selective adsorbents. Based on the adsorption energies of 0.30 and 0.14 eV, previously calculated by dispersion corrected density functional theory for adsorption/desorption of CO2 and CH4 on the functionalized periodic mesoporous phenylene-silica material APTMS@Ph-PMO, respectively, transition state theory rates were derived and used to simulate the adsorption/desorption rates of these two gases on APTMS@Ph-PMO. The latter yielded an estimation of initial CO2/CH4 selectivity at various temperatures. At T= 298 K, selectivity of 32.2 agrees to an experimental value of 26.1, which validates the method used for evaluating CO2/CH4 adsorption selectivities. 2017 Elsevier B.V. All rights reserved.
keywords
PRESSURE SWING ADSORPTION; CARBON-DIOXIDE; LANDFILL GAS; ACTIVATED CARBON; POROUS MATERIALS; ORGANIC GROUPS; SEPARATION; ZEOLITE; METHANE; DESORPTION
subject category
Chemistry; Physics
authors
Kunkel, C; Vines, F; Lourenco, MAO; Ferreira, P; Gomes, JRB; Illas, F
our authors
José R. B. Gomes
Principal Researcher
Mirtha A. O. Lourenço
Researcher
Paula Celeste da Silva Ferreira
Coordinating ResearcherGroups
G1 - Porous Materials and Nanosystems
G2 - Photonic, Electronic and Magnetic Materials
G6 - Virtual Materials and Artificial Intelligence
acknowledgements
M.A.O.L., P.F., and J.R.B.G. work was developed in the scope of the project CICECO-Aveiro Institute of Materials POCI-01-0145-FEDER-007679 (Ref. FCT UID/CTM/50011/2013) and Program Investigador FCT, financed by national funds through the FCT/MEC and co-financed by FEDER under the PT2020 Partnership Agreement. M.A.O.L. acknowledges the grant SFRH/BD/80883/2011. C.K., F.V., and F.I. work was supported by Spanish MINECO/FEDER CTQ2015-64618-R grant and, in part, by Generalitat de Catalunya grants 2014SGR97 and XRQTC. F.V. thanks MINECO for a Ramon y Cajal (RyC) research contract (RYC-2012-10129). F.I. acknowledges additional support from the 2015 ICREA Academia Award for Excellence in University Research.