Surface barriers and symmetry of adsorption and desorption processes

Adsorption and desorption of hydrocarbons in a realistic model (2496 atoms) of ZSM-5 zeolite (MFI), including an external surface and a reservoir for molecules, have been studied using classical molecular dynamics, with special focus on surface barriers. Different degrees of surface blocking have be...

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Bibliographic Details
Published in:Adsorption : journal of the International Adsorption Society 2021-07, Vol.27 (5), p.777-785
Main Authors: Sastre, German, Kärger, Jörg, Ruthven, Douglas M.
Format: Article
Language:English
Subjects:
Adsorption
Chemistry
Chemistry and Materials Science
Desorption
Engineering Thermodynamics
Heat and Mass Transfer
Industrial Chemistry/Chemical Engineering
Molecular dynamics
Surface chemistry
Surfaces and Interfaces
Symmetry
T.I. : Diffusion in Nanoporous Solids
Thin Films
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Summary:Adsorption and desorption of hydrocarbons in a realistic model (2496 atoms) of ZSM-5 zeolite (MFI), including an external surface and a reservoir for molecules, have been studied using classical molecular dynamics, with special focus on surface barriers. Different degrees of surface blocking have been modeled according to experimental observations. Using previous molecular dynamics results, from the analysis of adsorption and desorption path lengths, we demonstrate that surface barriers are symmetric, i.e. with equal paths for desorption and adsorption, in agreement with the principle of microscopic reversibility and in contradiction with a model proposed recently. A new thermodynamic analysis confirms the symmetry of adsorption/desorption paths.
ISSN:0929-5607
1572-8757
DOI:10.1007/s10450-020-00260-1