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Issue 5, 2018
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Probing the geometry of copper and silver adatoms on magnetite: quantitative experiment versus theory

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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

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Supplementary files

Article information


Submitted
01 Oct 2017
Accepted
05 Dec 2017
First published
15 Jan 2018

This article is Open Access

Nanoscale, 2018,10, 2226-2230
Article type
Communication

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

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