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Computational investigation of CO adsorbed on Aux, Agx and (AuAg)x nanoclusters (x = 1 − 5, 147) and monometallic Au and Ag low-energy surfaces

DOI: 10.1140/epjb/e2017-80280-7 DOI Help

Authors: Anna Gould (University College London; The U.K. Catalysis Hub) , C. Richard A. Catlow (University College London; The U.K. Catalysis Hub; Cardiff Catalysis Institute, Cardiff University) , Andrew J. Logsdail (University College London; Cardiff Catalysis Institute, Cardiff University)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: The European Physical Journal B , VOL 91

State: Published (Approved)
Published: February 2018

Open Access Open Access

Abstract: Density functional theory calculations have been performed to investigate the use of CO as a probe molecule for the determination of the structure and composition of Au, Ag and AuAg nanoparticles. For very small nanoclusters (x = 1 − 5), the CO vibrational frequencies can be directly correlated to CO adsorption strength, whereas larger 147-atom nanoparticles show a strong energetic preference for CO adsorption at a vertex position but the highest wavenumbers are for the bridge positions. We also studied CO adsorption on Au and Ag (100) and (111) surfaces, for a 1 monolayer coverage, which proves to be energetically favourable on atop only and bridge positions for Au (100) and atop for Ag (100); vibrational frequencies of the CO molecules red-shift to lower wavenumbers as a result of increased metal coordination. We conclude that CO vibrational frequencies cannot be solely relied upon in order to obtain accurate compositional analysis, but we do propose that elemental rearrangement in the core@shell nanoclusters, from Ag@Au (or Au@Ag) to an alloy, would result in a shift in the CO vibrational frequencies that indicate changes in the surface composition.

Subject Areas: Physics, Materials, Mathematics

Technical Areas: Theoretical Physics

Added On: 20/02/2018 11:47


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Physics Materials Science Nanoscience/Nanotechnology Theoretical Physics Mathematics

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