Tuning metal single atoms embedded in N<sub>x</sub>C<sub>y</sub> moieties toward high-performance electrocatalysis
Miran Ha, Dong Yeon Kim, Muhammad Umer, Vladislav Gladkikh, Chang Woo Myung, Kwang S. Kim
Abstract
High-performance 3d–5d transition metal single atom electrocatalysts ligated by various –N<sub>x</sub>C<sub>y</sub> moieties of N-doped graphene are investigated for hydrogen evolution and oxygen evolution/reduction reactions using high-throughput computational screening and machine learning.
Topics & Concepts
ElectrocatalystTransition metalGrapheneMaterials scienceAtom (system on chip)MetalOxygen reductionOxygen reduction reactionOxygen evolutionOxygen atomDopingCrystallographyNanotechnologyPhysical chemistryChemistryCatalysisElectrochemistryOptoelectronicsComputer scienceElectrodeMetallurgyMoleculeParallel computingOrganic chemistryElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceAdvanced Memory and Neural Computing