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

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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 language	English
Article number	235409
Pages (from-to)	235409-1/11
Journal	Physical Review B
Volume	66
Issue number	23
DOIs	https://doi.org/10.1103/PhysRevB.66.235409
Publication status	Published - 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.",

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Atomistic potential for adsorbate/surface systems: CO on Pt

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