Mechanism of hydrogenation and dehydrogenation in Mg/Cu9Al4 @Mg and MgH2/Cu9Al4 @MgH2: A DFT and experimental investigation
Xiran Zhao, Shaopeng Wu, Xiumin Chen, Li Liu, Yong Deng, Lei Zhou, Xiaolan Cai
Topics & Concepts
DehydrogenationHydrogen storageDensity functional theoryMagnesium hydrideMaterials scienceIntermetallicHydrogenKineticsBall millChemical engineeringChemistryPhysical chemistryComputational chemistryCatalysisMetallurgyOrganic chemistryAlloyPhysicsEngineeringQuantum mechanicsHydrogen Storage and MaterialsAmmonia Synthesis and Nitrogen ReductionNanomaterials for catalytic reactions