Generalized adsorption isotherms for molecular and dissociative adsorption of a polar molecular species on two polar surface geometries: Perovskite (100) (Pm-3m) and fluorite (111) (Fm-3m)

Lattice based kinetic Monte Carlo simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) sur...

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Bibliographic Details
Published in:The Journal of chemical physics 2016-08, Vol.145 (6)
Main Authors: Danielson, Thomas, Hin, Celine, Savara, Aditya
Format: Article
Language:English
Subjects:
Adsorbates
Adsorption
Adsorption Isotherm
Chemical equilibrium
Computer simulation
Crystal surfaces
Dissociative Adsorption
Economic models
Equilibrium
Estimation
Fluorite
INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Isotherms
Molecular Adsorption
Monte Carlo simulation
Perovskite
Perovskites
Sodium chloride
Surface chemistry
Thermodynamic equilibrium
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Summary:Lattice based kinetic Monte Carlo simulations have been used to determine a functional form for the second order adsorption isotherms on two commonly investigated crystal surfaces: the (111) fluorite surface and the (100) perovskite surface which has the same geometric symmetry as the NaCl (100) surface. The functional form is generalized to be applicable to all values of the equilibrium constant by a shift along the pressure axis. Functions have been determined for estimating the pressure at which a desired coverage would be achieved and, conversely, for estimating the coverage at a certain pressure. The generalized form has been calculated by investigating the surface adsorbate coverage across a range of thermodynamic equilibrium constants that span the range 10−26 to 1013. The equations have been shown to be general for any value of the adsorption equilibrium constant.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.4960508