Atomistic potential for adsorbate/surface systems: CO on Pt

P. Beurden, van, H.G.J. Verhoeven, G.J. Kramer, B.J. Thijsse

Onderzoeksoutput: Bijdrage aan tijdschriftTijdschriftartikelAcademicpeer review

21 Citaten (Scopus)
150 Downloads (Pure)

Samenvatting

An atomistic interaction potential for adsorbate/surface systems is presented, based on the modified embedded-atom method (MEAM) and applied to CO on Pt. All parameters are determined using both density-functional theory (DFT) calculations, as well as the necessary experimental data. Whereas current DFT implementations suffer from problems in predicting the correct adsorption site of CO on Pt{111}, the current MEAM potential quantitatively describes the adsorption energies on the Pt {100} and {111} surfaces. With this potential, one is able to model, amongst others, diffusional properties and the CO induced lifting of the Pt{100}-hex surface reconstruction.
Originele taal-2Engels
Artikelnummer235409
Pagina's (van-tot)235409-1/11
TijdschriftPhysical Review B
Volume66
Nummer van het tijdschrift23
DOI's
StatusGepubliceerd - 2002

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