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Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation

Kim, Hyungjun and Deng, Wei-Qiao and Goddard, William A., III and Jang, Seung Soon and Davis, Mark E. and Yan, Yushan (2009) Sodium Diffusion through Aluminum-Doped Zeolite BEA System: Effect of Water Solvation. Journal of Physical Chemistry C, 113 (3). pp. 819-826. ISSN 1932-7447. https://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09

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Abstract

To investigate the effect of hydration on the diffusion of sodium ions through the aluminum-doped zeolite BEA system (Si/Al = 30), we used the grand canonical Monte Carlo (GCMC) method to predict the water absorption into aluminosilicate zeolite structure under various conditions of vapor pressure and temperature, followed by molecular dynamics (MD) simulations to investigate how the sodium diffusion depends on the concentration of water molecules. The predicted absorption isotherm shows first-order-like transition, which is commonly observed in hydrophobic porous systems. The MD trajectories indicate that the sodium ions diffuse through zeolite porous structures via hopping mechanism, as previously discussed for similar solid electrolyte systems. These results show that above 15 wt % hydration (good solvation regime) the formation of the solvation cage dramatically increases sodium diffusion by reducing the hopping energy barrier by 25% from the value of 3.8 kcal/mol observed in the poor solvation regime.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1021/jp804873sDOIArticle
ORCID:
AuthorORCID
Kim, Hyungjun0000-0001-8261-9381
Goddard, William A., III0000-0003-0097-5716
Jang, Seung Soon0000-0002-1920-421X
Davis, Mark E.0000-0001-8294-1477
Additional Information:© 2008 American Chemical Society. Publication Date (Web): December 24, 2008. This research was supported in part by the Department of Energy (DE-FG02-05ER15716, William S. Millman). The facilities of the Materials and Process Simulation Center used for these studies were supported by DURIP-ARO, DURIP-ONR.
Funders:
Funding AgencyGrant Number
Department of Energy (DOE)DE-FG02-05ER15716
Army Research Office (ARO)UNSPECIFIED
Office of Naval Research (ONR)UNSPECIFIED
Subject Keywords:MOLECULAR-DYNAMICS SIMULATIONS; POLYMER ELECTROLYTE MEMBRANES; FUEL-CELLS; NANOPHASE-SEGREGATION; BETA-ALUMINA; FORCE-FIELD; ADSORPTION; TRANSPORT; HYDRATION; NA+-ZEOLITE-4A
Issue or Number:3
Record Number:CaltechAUTHORS:KIMjpcc09
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:KIMjpcc09
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:13531
Collection:CaltechAUTHORS
Deposited By: Jason Perez
Deposited On:04 May 2009 21:55
Last Modified:16 Mar 2020 20:15

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