Understanding the structure–activity relationships of different double atom catalysts from density functional calculations: three general rules for efficient CO oxidation
Qianyu Li, Junhui Zhou, Didi Li, Zhimin Ao
Abstract
M/UiO-66 is a stable and highly active catalyst for CO oxidation. Three general rules for efficient CO oxidation were proposed.
Topics & Concepts
CatalysisAtom (system on chip)Density functional theoryChemistryComputational chemistryMaterials scienceComputer scienceOrganic chemistryParallel computingCatalytic Processes in Materials ScienceCatalysis and Oxidation ReactionsElectrocatalysts for Energy Conversion