Tracking C–H bond activation for propane dehydrogenation over transition metal catalysts: work function shines
Xin Chang, Zhenpu Lu, Xianhui Wang, Zhi‐Jian Zhao, Jinlong Gong
Abstract
This paper described a descriptor e − W to quantify the ability of C–H bond activation over transition metal catalysts theoretically and experimentally. The descriptor provides a starting point to quickly determine whether a new material of interest can activate C–H bonds.
Topics & Concepts
CatalysisPropaneDehydrogenationDensity functional theoryActivation energyChemistryTransition metalAntibonding molecular orbitalWork functionComputational chemistryActivation functionWork (physics)Physical chemistryBond energyMetalChemical physicsThermodynamicsPhotochemistryOrganic chemistryMoleculePhysicsComputer scienceQuantum mechanicsMachine learningElectronArtificial neural networkAtomic orbitalCatalysis and Oxidation ReactionsMachine Learning in Materials ScienceCatalytic Processes in Materials Science