A systematic theoretical study of hydrogen activation, spillover and desorption in single-atom alloys
Guochen Zhao, Yong‐Qing Qiu, Chunguang Liu
Topics & Concepts
Density functional theoryDissociation (chemistry)CatalysisMaterials scienceElectronic structureHydrogen atomDesorptionAtom (system on chip)HydrogenChemical physicsPhysical chemistryChemistryComputational chemistryAdsorptionComputer scienceOrganic chemistryAlkylEmbedded systemElectrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceNanomaterials for catalytic reactions