Journal
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
Volume -, Issue -, Pages -Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jctc.2c01005
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In this study, the adsorption and desorption processes of CO on Pt(111) surface are investigated using density functional theory calculations combined with Monte Carlo simulations. The results show that the average adsorption energy determines the adsorption process, while the low energy part of the adsorbate stability distribution describes the desorption process.
Adsorbates on a surface experience lateral interactions that result in a distribution of adsorption energies. The adsorbate- adsorbate interactions are known to affect the kinetics of surface reactions, which motivates efforts to develop models that accurately account for the interactions. Here, we use density functional theory (DFT) calculations combined with Monte Carlo simulations to investigate how the distribution of adsorbates affects adsorption and desorption of CO from Pt(111). We find that the mean of the average adsorption energy determines the adsorption process, whereas the desorption process can be described by the low energy part of the adsorbate stability distribution. The simulated results are in very good agreement with calorimetry and temperature-programmed desorption experiments and provide a guideline of how to include adsorbate-adsorbate interactions in DFT-based mean-field kinetic models.
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