Atomistic potential for adsorbate/surface systems: CO on Pt

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

doi:10.1103/PhysRevB.66.235409

Atomistic potential for adsorbate/surface systems: CO on Pt

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

Inorganic Materials & Catalysis

Onderzoeksoutput: Bijdrage aan tijdschrift › Tijdschriftartikel › Academic › peer review

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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-2	Engels
Artikelnummer	235409
Pagina's (van-tot)	235409-1/11
Tijdschrift	Physical Review B
Volume	66
Nummer van het tijdschrift	23
DOI's	https://doi.org/10.1103/PhysRevB.66.235409
Status	Gepubliceerd - 2002

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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.",

author = "{Beurden, van}, P. and H.G.J. Verhoeven and G.J. Kramer and B.J. Thijsse",

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AB - 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.

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Atomistic potential for adsorbate/surface systems: CO on Pt

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