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Ab initio study of the adsorption of O, O2, H2O and H2O2 on UO2 surfaces using DFT+U and non-collinear magnetism

Ine Arts, R. Saniz, Gianguido Baldinozzi, Gregory Leinders, Marc Verwerft, D. Lamoen

2024Journal of Nuclear Materials17 citationsDOIOpen Access PDF

Topics & Concepts

HydroperoxylAdsorptionChemistryDissociation (chemistry)MoleculeAb initioHydrogenHydroxyl radicalDensity functional theoryOxygenComputational chemistryPhysical chemistryRadicalInorganic chemistryOrganic chemistryNuclear Materials and PropertiesRadioactive element chemistry and processingNuclear reactor physics and engineering
Ab initio study of the adsorption of O, O2, H2O and H2O2 on UO2 surfaces using DFT+U and non-collinear magnetism | Litcius