The influence of oxygen vacancy and Ce<sup>3+</sup> ion positions on the properties of small gold clusters supported on CeO<sub>2−x</sub>(111)
Julien Engel, Elise Schwartz, C. Richard A. Catlow, Alberto Roldán
Abstract
We studied the influence of oxygen vacancies on small Au clusters supported on CeO<sub>2</sub> using dispersion-corrected density functional theory (DFT-D3).
Topics & Concepts
Density functional theoryVacancy defectOxygenIonDispersion (optics)Materials scienceAtomic physicsCrystallographyChemistryPhysicsComputational chemistryOpticsOrganic chemistryCatalytic Processes in Materials ScienceAdvanced Chemical Physics StudiesNanocluster Synthesis and Applications