Selectivity for CO2 over CH4 on a functionalized periodic mesoporous phenylene-silica explained by transition state theory
authors Kunkel, C; Vines, F; Lourenco, MAO; Ferreira, P; Gomes, JRB; Illas, F
nationality International
journal CHEMICAL PHYSICS LETTERS
author keywords Periodic mesoporous organosilicas; PMO; CO2/CH4 separation; Transition state theory; DFT
keywords PRESSURE SWING ADSORPTION; CARBON-DIOXIDE; LANDFILL GAS; ACTIVATED CARBON; POROUS MATERIALS; ORGANIC GROUPS; SEPARATION; ZEOLITE; METHANE; DESORPTION
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.
publisher ELSEVIER SCIENCE BV
issn Sep-14
isbn 1873-4448
year published 2017
volume 671
beginning page 161
ending page 164
digital object identifier (doi) 10.1016/j.cplett.2017.01.033
web of science category Chemistry, Physical; Physics, Atomic, Molecular & Chemical
subject category Chemistry; Physics
unique article identifier WOS:000395219000026
  ciceco authors
  impact metrics
journal analysis (jcr 2017):
journal impact factor 1.686
5 year journal impact factor 1.615
category normalized journal impact factor percentile 34.060
dimensions (citation analysis):
altmetrics (social interaction):



 


Sponsors

1suponsers_list_ciceco.jpg