Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites

[Image: see text] Using configurational-bias Monte Carlo simulations of adsorption equilibrium and molecular dynamics simulations of guest diffusivities of CO(2), CH(4), N(2), and O(2) in FAU zeolites with varying amounts of extra-framework cations (Na(+) or Li(+)), we demonstrate that adsorption an...

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Autores principales: Krishna, Rajamani, van Baten, Jasper M.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9026072/
https://www.ncbi.nlm.nih.gov/pubmed/35474830
http://dx.doi.org/10.1021/acsomega.2c00427
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author Krishna, Rajamani
van Baten, Jasper M.
author_facet Krishna, Rajamani
van Baten, Jasper M.
author_sort Krishna, Rajamani
collection PubMed
description [Image: see text] Using configurational-bias Monte Carlo simulations of adsorption equilibrium and molecular dynamics simulations of guest diffusivities of CO(2), CH(4), N(2), and O(2) in FAU zeolites with varying amounts of extra-framework cations (Na(+) or Li(+)), we demonstrate that adsorption and diffusion do not, in general, proceed hand-in-hand. Stronger adsorption often implies reduced mobility. The anti-synergy between adsorption and diffusion has consequences for the design and development of pressure-swing adsorption and membrane separation technologies for CO(2) capture and N(2)/O(2) separations.
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spelling pubmed-90260722022-04-25 Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites Krishna, Rajamani van Baten, Jasper M. ACS Omega [Image: see text] Using configurational-bias Monte Carlo simulations of adsorption equilibrium and molecular dynamics simulations of guest diffusivities of CO(2), CH(4), N(2), and O(2) in FAU zeolites with varying amounts of extra-framework cations (Na(+) or Li(+)), we demonstrate that adsorption and diffusion do not, in general, proceed hand-in-hand. Stronger adsorption often implies reduced mobility. The anti-synergy between adsorption and diffusion has consequences for the design and development of pressure-swing adsorption and membrane separation technologies for CO(2) capture and N(2)/O(2) separations. American Chemical Society 2022-04-08 /pmc/articles/PMC9026072/ /pubmed/35474830 http://dx.doi.org/10.1021/acsomega.2c00427 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by-nc-nd/4.0/Permits non-commercial access and re-use, provided that author attribution and integrity are maintained; but does not permit creation of adaptations or other derivative works (https://creativecommons.org/licenses/by-nc-nd/4.0/).
spellingShingle Krishna, Rajamani
van Baten, Jasper M.
Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites
title Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites
title_full Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites
title_fullStr Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites
title_full_unstemmed Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites
title_short Highlighting the Anti-Synergy between Adsorption and Diffusion in Cation-Exchanged Faujasite Zeolites
title_sort highlighting the anti-synergy between adsorption and diffusion in cation-exchanged faujasite zeolites
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9026072/
https://www.ncbi.nlm.nih.gov/pubmed/35474830
http://dx.doi.org/10.1021/acsomega.2c00427
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