Water dissociation and H migration on metal decorated B40: A density functional theory (DFT) study
Xiyuan Sun, Jiguang Du, Liang Zhao, Gang Jiang
Topics & Concepts
Density functional theoryDissociation (chemistry)MetalBinding energyChemical physicsBond-dissociation energyAtom (system on chip)DopingMaterials scienceAdsorptionChemistryComputational chemistryPhysical chemistryAtomic physicsPhysicsEmbedded systemMetallurgyOptoelectronicsComputer scienceBoron and Carbon Nanomaterials ResearchAdvancements in Battery MaterialsHydrogen Storage and Materials