Rational design of intermetallic compound catalysts for propane dehydrogenation from a descriptor-based microkinetic analysis
Ling Xiao, Ping Hu, Zhi‐Jun Sui, De Chen, Xinggui Zhou, Weikang Yuan, Yi‐An Zhu
Topics & Concepts
DehydrogenationCatalysisChemistryIntermetallicPropaneSelectivityTransition metalDensity functional theoryPropeneRational designTransition statePhysical chemistryComputational chemistryInorganic chemistryThermodynamicsOrganic chemistryNanotechnologyMaterials scienceAlloyPhysicsCatalysis and Oxidation ReactionsCatalytic Processes in Materials ScienceMachine Learning in Materials Science