Composition-dependent morphologies of CeO<sub>2</sub> nanoparticles in the presence of Co-adsorbed H<sub>2</sub>O and CO<sub>2</sub>: a density functional theory study
Samuel Moxon, Adam R. Symington, Joshua S. Tse, Joseph M. Flitcroft, Jonathan M. Skelton, Lisa J. Gillie, David J. Cooke, Stephen C. Parker, Marco Molinari
Abstract
A theoretical framework for analysing surface speciation and predicting the thermodynamically stable particle morphologies accessible under a set of environmental conditions. This is applied to cerium dioxide but can be used on other materials.
Topics & Concepts
Density functional theoryAdsorptionNanoparticleComposition (language)Chemical engineeringMaterials scienceNanotechnologyChemistryComputational chemistryPhysical chemistryPhilosophyLinguisticsEngineeringCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsThermal and Kinetic Analysis