Unravelling the origin of bifunctional OER/ORR activity for single-atom catalysts supported on C<sub>2</sub>N by DFT and machine learning
Yiran Ying, Ke Fan, Xin Luo, Jinli Qiao, Haitao Huang
Abstract
A group of bifunctional oxygen evolution/reduction reaction single-atom catalysts supported on C<sub>2</sub>N, is proposed. The origin of their high catalytic activity is elucidated by density functional theory calculations and machine learning modelling.
Topics & Concepts
BifunctionalCatalysisDensity functional theoryAtom (system on chip)Oxygen atomChemistryPhosphofructokinase 2Computational chemistryComputer scienceOrganic chemistryEnzymeMoleculeParallel computingElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials