The effect of coordination environment on the kinetic and thermodynamic stability of single-atom iron catalysts
Weijie Yang, Mingliang Zhao, Xunlei Ding, Kai Ma, Chongchong Wu, Ian D. Gates, Zhengyang Gao
Abstract
/CS. N atoms on the substrate promote the kinetic stability by raising the energy barrier for iron migration and not only increase the thermodynamic stability, but also contribute to catalyst synthesis. Doping N on the substrate enhances charge transfer between the iron atoms and substrates simultaneously improving the kinetic and thermodynamic stabilities. This theoretical research provides guidance for synthesizing stable and high loading single-atom catalysts by tuning the coordination environment of single-atom elements.
Topics & Concepts
CatalysisAtom (system on chip)Kinetic energyChemical stabilityChemistryMaterials scienceChemical engineeringPhysical chemistryCrystallographyOrganic chemistryPhysicsComputer scienceQuantum mechanicsEngineeringEmbedded systemElectrocatalysts for Energy ConversionCatalytic Processes in Materials ScienceAsymmetric Hydrogenation and Catalysis