Lattice-gas modeling of CO adlayers on Pd(100)
Da-Jiang Liu
TL;DR
This paper develops a lattice-gas model to accurately simulate CO adsorption on Pd(100) surfaces, revealing detailed adsorption behaviors and matching experimental data across various conditions.
Contribution
It introduces a lattice-gas model with pairwise interactions that improves understanding of CO adlayers and accurately reproduces experimental observations.
Findings
Reproduces experimental adsorption isotherms across pressures and temperatures
Identifies ordered structures and coverage-dependent heat of adsorption
Shows limitations of mean-field analysis in this context
Abstract
Using a lattice-gas model with pairwise interactions, we study the ordered structures, coverage dependence of the heat of adsorption, and other experimentally observable behavior of adsorbed CO overlayers on Pd(100) single crystal surfaces. Transfer matrix and Monte Carlo methods give accurate information regarding the lattice-gas model that often contradicts simple mean-field-like analysis. We demonstrate the usefulness of the model by reproducing experimental results over a large range of pressures and temperatures.
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