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- W2045578638 abstract "We describe a first-principles, non-mean-field, “reaction site” kinetic model for predicting temperature-programmed desorption (TPD) spectra and illustrate its application to oxygen desorption from the Pt(111) surface over a wide range of temperature and coverage conditions. Through use of a cluster expansion, the model explicitly accounts for interactions between adsorbates as well as the microscopic relationship between adsorption energy and desorption activation energy. Computed spectra are in excellent agreement with observation in coverage ranges below the appearance of surface oxides. We apply a traditional “complete” analysis to the simulated spectra to extract apparent activation energies and prefactors. Adsorbate interactions and ordering can cause these apparent properties to deviate significantly from the underlying model." @default.
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- W2045578638 date "2014-04-01" @default.
- W2045578638 modified "2023-10-13" @default.
- W2045578638 title "First-principles reaction site model for coverage-sensitive surface reactions: Pt(111)–O temperature programmed desorption" @default.
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- W2045578638 doi "https://doi.org/10.1016/j.susc.2013.12.005" @default.
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