A density functional theory study of methane activation on MgO supported Ni9M1 cluster: role of M on C-H activation
Juntian Niu, Haiyu Liu, Yan Jin, Baoguo Fan, Wenjie Qi, Jingyu Ran
Topics & Concepts
Density functional theoryActivation energyAdsorptionChemistryDissociation (chemistry)CatalysisEndothermic processCluster (spacecraft)MetalMethaneMulliken population analysisAtom (system on chip)Bond-dissociation energyBinding energyPhysical chemistryComputational chemistryAtomic physicsOrganic chemistryComputer scienceEmbedded systemPhysicsProgramming languageCatalytic Processes in Materials ScienceCatalysts for Methane ReformingAmmonia Synthesis and Nitrogen Reduction