Nucleation mechanisms and speciation of metal oxide clusters
Enric Petrus, Mireia Segado, Carles Bó
Abstract
multi-species chemical equilibrium (MSCE) non-linear equations and found which set of reactions fitted best with the experimental data available. The agreement between computed and experimental speciation diagrams is excellent. Furthermore, we discovered a strong linear dependence between DFT and empirical formation constants, which opens the door for a systematic rescaling.
Topics & Concepts
NucleationGenetic algorithmOxideTask (project management)NanotechnologyMetalChemistryMaterials scienceChemical physicsEngineeringBiologySystems engineeringEvolutionary biologyMetallurgyOrganic chemistryPolyoxometalates: Synthesis and ApplicationsMetal-Organic Frameworks: Synthesis and ApplicationsAdvanced Nanomaterials in Catalysis