Theoretical Density Functional Theory Study of Electrocatalytic Activity of MN<sub>4</sub>-Doped (M = Cu, Ag, and Zn) Single-Walled Carbon Nanotubes in Oxygen Reduction Reactions
Anton V. Kuzmin, Bagrat А. Shainyan
Abstract
-CNT catalyst.
Topics & Concepts
CatalysisExergonic reactionDensity functional theoryChemistryInorganic chemistryCarbon nanotubeMetalTransition metalActive siteGibbs free energyHydrogen peroxideMaterials scienceComputational chemistryNanotechnologyOrganic chemistryThermodynamicsPhysicsElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsMachine Learning in Materials Science