Design of Single-Atom Catalysts and Tracking Their Fate Using <i>Operando</i> and Advanced X-ray Spectroscopic Tools
Bidyut Bikash Sarma, Florian Maurer, Dmitry E. Doronkin, Jan‐Dierk Grunwaldt
Abstract
studies. We systematically summarize the design strategies of SACs and outline their exploration with XAS supported by density functional theory (DFT) calculations and recent machine learning tools.
Topics & Concepts
X-ray absorption spectroscopyChemistryCatalysisTransition metalNanotechnologyAbsorption spectroscopyDensity functional theoryElectronic structureAtom (system on chip)SpectroscopyComputational chemistryComputer sciencePhysicsMaterials scienceOpticsBiochemistryEmbedded systemQuantum mechanicsMachine Learning in Materials ScienceCatalytic Processes in Materials ScienceElectrocatalysts for Energy Conversion