Jump to main content
Jump to site search

Issue 5, 2018
Previous Article Next Article

Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory

Author affiliations

Abstract

Accurately modelling the structure of a catalyst is a fundamental prerequisite for correctly predicting reaction pathways, but a lack of clear experimental benchmarks makes it difficult to determine the optimal theoretical approach. Here, we utilize the normal incidence X-ray standing wave (NIXSW) technique to precisely determine the three dimensional geometry of Ag1 and Cu1 adatoms on Fe3O4(001). Both adatoms occupy bulk-continuation cation sites, but with a markedly different height above the surface (0.43 ± 0.03 Å (Cu1) and 0.96 ± 0.03 Å (Ag1)). HSE-based calculations accurately predict the experimental geometry, but the more common PBE + U and PBEsol + U approaches perform poorly.

Graphical abstract: Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory

Back to tab navigation

Supplementary files

Publication details

The article was received on 01 Oct 2017, accepted on 05 Dec 2017 and first published on 15 Jan 2018


Article type: Communication
DOI: 10.1039/C7NR07319D
Nanoscale, 2018,10, 2226-2230
  • Open access: Creative Commons BY license
  •   Request permissions

    Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory

    M. Meier, Z. Jakub, J. Balajka, J. Hulva, R. Bliem, P. K. Thakur, T. Lee, C. Franchini, M. Schmid, U. Diebold, F. Allegretti, D. A. Duncan and G. S. Parkinson, Nanoscale, 2018, 10, 2226
    DOI: 10.1039/C7NR07319D

    This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

    Reproduced material should be attributed as follows:

    • For reproduction of material from NJC:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
    • For reproduction of material from PCCP:
      [Original citation] - Published by the PCCP Owner Societies.
    • For reproduction of material from PPS:
      [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
    • For reproduction of material from all other RSC journals:
      [Original citation] - Published by The Royal Society of Chemistry.

    Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.

Search articles by author

Spotlight

Advertisements