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The effect of (Si, Cr, Fe, Ni, Nb, Sn) and monovacancy on hydrogen incorporation into Zr (0001): Ab initio insights

Farouk Mebtouche, T. Zergoug, Saddik El Hak Abaidia, Johannes Bertsch, Aboubakr Seddik Kebaili, Arezki Nedjar

2020Computational and Theoretical Chemistry15 citationsDOI

Topics & Concepts

ChemistryHydrogenAb initioImpurityOctahedronBinding energyAdsorptionCrystallographyVacancy defectHydrogen storagePhysical chemistryDensity functional theoryMonolayerInorganic chemistryComputational chemistryAtomic physicsCrystal structureOrganic chemistryBiochemistryPhysicsHydrogen Storage and MaterialsNuclear Materials and PropertiesFusion materials and technologies
The effect of (Si, Cr, Fe, Ni, Nb, Sn) and monovacancy on hydrogen incorporation into Zr (0001): Ab initio insights | Litcius