%0 Journal Article
%A Joos, Lennart
%A Swisher, Joseph
A.
%A Smit, Berend
%D 2013
%T Molecular Simulation Study of the Competitive Adsorption
of
H2O and CO2 in Zeolite 13X
%U https://acs.figshare.com/articles/journal_contribution/Molecular_Simulation_Study_of_the_Competitive_Adsorption_of_H_sub_2_sub_O_and_CO_sub_2_sub_in_Zeolite_13X/2338606
%R 10.1021/la403824g.s001
%2 https://acs.figshare.com/ndownloader/files/3976216
%K H 2O mixtures
%K Zeolite 13 XThe presence
%K adsorbing CO 2
%K Molecular Simulation Study
%K H 2O
%K material
%K 13 X
%K CO 2
%K postcombustion gas streams
%X The presence of H2O in
postcombustion gas streams is
an important technical issue for deploying CO2-selective
adsorbents. Because of its permanent dipole, H2O can interact
strongly with materials where the selectivity for CO2 is
a consequence of its quadrupole interacting with charges in the material.
We performed molecular simulations to model the adsorption of pure
H2O and CO2 as well as H2O/CO2 mixtures in 13X, a popular zeolite for CO2 capture
processes that is commercially available. The simulations show that
H2O reduces the capacity of these materials for adsorbing
CO2 by an order of magnitude and that at the partial pressures
of H2O relevant for postcombustion capture, 13X will be
essentially saturated with H2O .
%I ACS Publications