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

    Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

    9 Citaten (Scopus)

    Samenvatting

    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.
    Originele taal-2Engels
    Pagina's (van-tot)227-231
    Aantal pagina's5
    TijdschriftChemical Physics Letters
    Volume407
    Nummer van het tijdschrift1-3
    DOI's
    StatusGepubliceerd - 2005

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