Simulating temperature programmed desorption directly from density functional calculations: how adsorbate configurations relate to desorption features

A.P. Bavel, van, D. Curulla Ferre, J.W. Niemantsverdriet

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    9 Citations (Scopus)

    Abstract

    DFT calculations are used to explain states in TPD spectra by relating the differential adsorption energies for different configurations to the desorption features. A plot of the number of molecules versus these temperatures strongly resembles the TPD spectrum. The calculations were also used to obtain pairwise additive potentials. These potentials were used in a dynamic Monte Carlo model to simulate the TPD spectrum. The spectra obtained from both approaches are in good agreement, validating the approximation that lateral interactions can be added on a pairwise basis.
    Original languageEnglish
    Pages (from-to)227-231
    Number of pages5
    JournalChemical Physics Letters
    Volume407
    Issue number1-3
    DOIs
    Publication statusPublished - 2005

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