000200734 001__ 200734
000200734 005__ 20190416220317.0
000200734 0247_ $$2doi$$a10.1021/la403824g
000200734 022__ $$a0743-7463
000200734 02470 $$2ISI$$a000329137000025
000200734 037__ $$aARTICLE
000200734 245__ $$aMolecular Simulation Study of the Competitive Adsorption of H2O and CO2 in Zeolite 13X
000200734 260__ $$c2013
000200734 269__ $$a2013
000200734 336__ $$aJournal Articles
000200734 500__ $$aTimes Cited: 0
000200734 500__ $$aJoos, Lennart Swisher, Joseph A. Smit, Berend
000200734 500__ $$a0
000200734 500__ $$aLANGMUIR
000200734 520__ $$aThe presence of H2O in postcombustion gas streams is an important technical issue for deploying CO2-selective adsorbents. Because of its permanent dipole, H2O can interact strongly with materials where the selectivity for CO2 is a consequence of its quadrupole interacting with charges in the material. We performed molecular simulations to model the adsorption of pure H2O and CO2 as well as H2O/CO2 mixtures in 13X, a popular zeolite for CO2 capture processes that is commercially available. The simulations show that H2O reduces the capacity of these materials for adsorbing CO2 by an order of magnitude and that at the partial pressures of H2O relevant for postcombustion capture, 13X will be essentially saturated with H2O. © 2013 American Chemical Society.
000200734 700__ $$aJoos, L.
000200734 700__ $$aSwisher, J. A.
000200734 700__ $$0248290$$aSmit, B.$$g242254
000200734 773__ $$j29$$k51$$q15936-15942$$tLangmuir
000200734 8564_ $$s202088$$uhttps://infoscience.epfl.ch/record/200734/files/Joos-2013-Molecular%20Simulation%20Study%20of%20the%20C1.pdf$$yn/a$$zn/a
000200734 8564_ $$s426649$$uhttps://infoscience.epfl.ch/record/200734/files/Joos-2013-Molecular%20Simulation%20Study%20of%20the%20Co.pdf$$yn/a$$zn/a
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000200734 937__ $$aEPFL-ARTICLE-200734
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