Electronic charge transfer between ceria surfaces and gold adatoms: a GGA+U investigationJavier Fdez. Sanz, Norge C. Hernández, Ricardo Grau-Crespo, Nora H. de Leeuw
- Physical Chemistry Chemical Physics, January 2009, Royal Society of Chemistry
- DOI: 10.1039/b820373c
Charge transfer between ceria surfaces and gold atoms
What is it about?
Interfaces between metals and oxides have great technological importance in fields like catalysis and electronics. But the nature of the interactions at these interfaces are far from understood. In this work we look at the deceptively simple case of the interaction of a single gold atom with the most stable surface of cerium oxide. We find surprisingly rich behaviour: the gold atom may remain neutral or become positively or negatively charged, depending on the adsorption site.
Why is it important?
The behaviour of individual atoms at surfaces is difficult to investigate experimentally with techniques like electron microscopy. Our computer simulation study offers insights into the behaviour of adsorbed gold atoms on ceria surfaces, which will be useful for the understanding and future optimization of gold-based catalysts in processes like hydrogen production and purification.