Ensemble Effects in Adsorbate-Adsorbate Interactions in Microkinetic Modeling
Artikel i vetenskaplig tidskrift, 2023

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.


Elisabeth Dietze

Chalmers, Fysik, Kemisk fysik

Henrik Grönbeck

Chalmers, Fysik, Kemisk fysik

Journal of Chemical Theory and Computation

1549-9618 (ISSN) 1549-9626 (eISSN)

Vol. 19 3 1044-1049

Adaptiv beräkningskatalys över tids- och längdskalor

Vetenskapsrådet (VR) (2020-05191), 2021-01-01 -- 2024-12-31.


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