Atomistic potential for adsorbate/surface systems: CO on Pt

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

Research output: Contribution to journalArticleAcademicpeer-review

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Abstract

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.
Original languageEnglish
Article number235409
Pages (from-to)235409-1/11
JournalPhysical Review B
Volume66
Issue number23
DOIs
Publication statusPublished - 2002

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