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Modeling of monolayer adsorption of hydrogen on ZSM‐5 zeolite by lattice density functional theory
Author(s) -
Du Xiaoming,
Wu Erdong
Publication year - 2013
Publication title -
surface and interface analysis
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.52
H-Index - 90
eISSN - 1096-9918
pISSN - 0142-2421
DOI - 10.1002/sia.5290
Subject(s) - monolayer , adsorption , zeolite , microporous material , density functional theory , supercritical fluid , chemistry , hydrogen , tetragonal crystal system , lattice (music) , materials science , thermodynamics , phase (matter) , computational chemistry , catalysis , organic chemistry , nanotechnology , physics , acoustics
The adsorption isotherms of hydrogen on microporous zeolite ZSM‐5, at supercritical conditions, have been modeled using the monolayer lattice density functional theory (LDFT) models, where the simple cubic lattice, face‐centered cubic lattice, body‐centered cubic lattice and tetragonal lattice structures are assumed for the arrangements of the adsorption sites inside pores based on the size and shape of the zeolite. The results indicate that the monolayer LDFT models appear to be effective in describing hydrogen adsorption on zeolite ZSM‐5 at supercritical conditions, and the calculated adsorption isotherms agree well with the experimental isotherms measured previously. The layer density of adsorbed phase is presented versus the bulk density and temperature. It is found that the densities of adsorbed phase on adsorbent surface are much higher than the bulk density for temperature range under study. However, in the core region, the layer densities are close to the bulk density. The monolayer adsorption is suitable for hydrogen on ZSM‐5 zeolite. Copyright © 2013 John Wiley & Sons, Ltd.