Europe PMC

Reactivity of metal oxide clusters with hydrogen peroxide and water--a DFT study evaluating the performance of different exchange-correlation functionals.

We have performed a density functional theory (DFT) investigation of the interactions of H2O2, H2O and HO radicals with clusters of ZrO2, TiO2 and Y2O3. Different modes of H2O adsorption onto the ...
Europe PMC

Intracluster Reaction Dynamics of Ionized Micro-Hydrated Hydrogen Peroxide (H2O2): A Direct Ab Initio Molecular Dynamics Study

Hydrogen peroxide (H2O2) is a unique molecule that is applied in various fields, including energy chemistry, astrophysics, and medicine. H2O2 readily forms clusters with water molecules. In the ...