Gold nanostructures on iron oxide surfaces and their interaction with CO

Adam Kiejna; Tomasz Ossowski; Tomasz Pabisiak

doi:10.1088/1361-648X/ab9c5c

Gold nanostructures on iron oxide surfaces and their interaction with CO

J Phys Condens Matter. 2020 Jul 30;32(43). doi: 10.1088/1361-648X/ab9c5c.

Authors

Adam Kiejna¹, Tomasz Ossowski¹, Tomasz Pabisiak¹

Affiliation

¹ Institute of Experimental Physics, University of Wrocław, plac M. Borna 9, 50-204 Wrocław, Poland.

PMID: 32531774
DOI: 10.1088/1361-648X/ab9c5c

Abstract

We review results of density functional theory calculations of the adsorption of single gold atoms and formation of sub-nanometer Au_nstructures (n= 2 to 5) on most stable iron oxide surfaces: hematite (0001), and magnetite (111) and (001). Structural, energetic, and electronic properties of Au_nstructures on both Fe- and O-rich oxide terminations are discussed. Different chemical character of the two oxide terminations is reflected in distinctly stronger binding of gold at the oxygen- than at the iron-terminated surface, and in different changes of the adsorption binding energy with the size of the Au_ncluster. On the iron-terminated oxide surface the binding energy increases whereas on the oxygen-rich termination it decreases with the number of Au atoms in the structure. Upon CO adsorption on magnetite surface all Au_nstructures have a net positive charge and CO binds to the most cationic Au atom of a cluster. Interactions of Au_nand CO with magnetite (111) show many similarities with those on hematite (0001) surface. The influence of the substrate relaxation effects on adsorption energy is also discussed.

Keywords: adsorption; gold nanostructures; hematite; magnetite; surface terminations.

Publication types

Review