Stepped M@Pt(211) (M = Co, Fe, Mo) single-atom alloys promote the deoxygenation of lignin-derived phenolics: mechanism, kinetics, and descriptors
Ranran Liu, Wei An
Abstract
HDO of lignin-derived phenolics on stepped M@Pt(211) (M = Co, Fe, Mo) single-atom alloy was computationally explored. Either C–O bond length or *OH binding energy was confirmed as an effective catalytic descriptor for predicting HDO performance.
Topics & Concepts
DeoxygenationKineticsLigninCatalysisAtom (system on chip)AlloyChemistryActivation energyMaterials scienceChemical engineeringCrystallographyPhysical chemistryComputational chemistryOrganic chemistryPhysicsQuantum mechanicsComputer scienceEmbedded systemEngineeringCatalytic Processes in Materials ScienceElectrocatalysts for Energy ConversionCatalysis and Hydrodesulfurization Studies