Stability, electronic properties and CO adsorption properties of bimetallic PtAg/Pt(111) surfaces

Mancera, Luis A.; Groß, Axel; Behm, R. Jürgen

doi:10.1039/d4cp01640h

Phys. Chem. Chem. Phys.

2024

DOI: 10.1039/d4cp01640h

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Stability, electronic properties and CO adsorption properties of bimetallic PtAg/Pt(111) surfaces

Luis A. Mancera,

Axel Groß,

R. Jürgen Behm

Abstract: The relative stabilities, electronic properties and CO adsorption properties of different surface configurations in bimetallic PtAg surfaces were systematically investigated using DFT calculations, with special focus on CO coverage effects.

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Cited by 2 publications

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The chemistry of bimetallic surfaces – Evolution of an atomic-scale picture

Behm,

Groß

2025

Surface Science

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The chemistry of bimetallic surfaces – Evolution of an atomic-scale picture

Behm,

Groß

2025

Surface Science

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Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First-Principles

Sakong,

Groß,

Behm

2024

J. Phys. Chem. C

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As an example for bimetallic surfaces in general, we have systematically investigated the thermodynamic surface properties of bimetallic Ag/Pt(111) and Ag/Pd(111) surfaces, including pseudomorphic Ag film covered surfaces and M 1 Ag 3 /M(111) (M = Pt, Pd) monolayer surface alloys, by periodic density functional theory calculations. Employing larger, symmetric unit cells and slabs, we could determine the surface energy of the asymmetric surface region without interference with contributions from the bottom side of the slab used in these calculations. In the calculation of formation energies, we distinguish between bulk and slab formation energies. Interface energies are derived from appropriately structured bulk unit cells, and corrected for contributions arising from the compression of pseudomorphic film layers (compression energy). While the general trends for the Pt(111)-and Pd(111)-based systems are rather similar, we also find specific differences. Possible reasons for these trends and the specific discrepancies will be addressed. We propose that the procedures presented here are of general validity and can be applied also to other complex surfaces.

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Stability, electronic properties and CO adsorption properties of bimetallic PtAg/Pt(111) surfaces

Abstract: The relative stabilities, electronic properties and CO adsorption properties of different surface configurations in bimetallic PtAg surfaces were systematically investigated using DFT calculations, with special focus on CO coverage effects.

Cited by 2 publications

References 70 publications

The chemistry of bimetallic surfaces – Evolution of an atomic-scale picture

The chemistry of bimetallic surfaces – Evolution of an atomic-scale picture

Surface, Interface, Compression and Formation Energies of Bimetallic Ag/Pt(111) and Ag/Pd(111) Surfaces from First-Principles

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