Atomistic potential for adsorbate/surface systems: CO on Pt

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

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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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Adsorbates
Carbon Monoxide
Density functional theory
embedded atom method
Adsorption
Atoms
Surface reconstruction
density functional theory
adsorption
Current density
current density
interactions
energy

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Beurden, van, P., Verhoeven, H. G. J., Kramer, G. J., & Thijsse, B. J. (2002). Atomistic potential for adsorbate/surface systems: CO on Pt. Physical Review B, 66(23), 235409-1/11. [235409]. https://doi.org/10.1103/PhysRevB.66.235409
Beurden, van, P. ; Verhoeven, H.G.J. ; Kramer, G.J. ; Thijsse, B.J. / Atomistic potential for adsorbate/surface systems: CO on Pt. In: Physical Review B. 2002 ; Vol. 66, No. 23. pp. 235409-1/11.
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Beurden, van, P, Verhoeven, HGJ, Kramer, GJ & Thijsse, BJ 2002, 'Atomistic potential for adsorbate/surface systems: CO on Pt', Physical Review B, vol. 66, no. 23, 235409, pp. 235409-1/11. https://doi.org/10.1103/PhysRevB.66.235409

Atomistic potential for adsorbate/surface systems: CO on Pt. / Beurden, van, P.; Verhoeven, H.G.J.; Kramer, G.J.; Thijsse, B.J.

In: Physical Review B, Vol. 66, No. 23, 235409, 2002, p. 235409-1/11.

Research output: Contribution to journalArticleAcademicpeer-review

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Beurden, van P, Verhoeven HGJ, Kramer GJ, Thijsse BJ. Atomistic potential for adsorbate/surface systems: CO on Pt. Physical Review B. 2002;66(23):235409-1/11. 235409. https://doi.org/10.1103/PhysRevB.66.235409