Accelerating materials discovery for electrocatalytic water oxidation <i>via</i> center-environment deep learning in spinel oxides
Yihang Li, Xinying Zhang, Tao Li, Yingying Chen, Yi Liu, Lingyan Feng
Abstract
Using DFT and machine learning, we evaluated 5329 spinel oxides and identified 14 promising OER electrocatalysts. Experimentally, MoAg 2 O 4 showed superior performance, achieving 10 mA cm −2 at 284 mV overpotential, surpassing commercial RuO 2 .
Topics & Concepts
OverpotentialSpinelOxygen evolutionMaterials scienceCenter (category theory)Water splittingChemical engineeringComputer scienceCatalysisMetallurgyElectrochemistryChemistryPhysical chemistryCrystallographyEngineeringElectrodePhotocatalysisBiochemistryElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceAdvanced Photocatalysis Techniques