High throughput screening of single atomic catalysts with optimized local structures for the electrochemical oxygen reduction by machine learning
Hao Sun, Yizhe Li, Liyao Gao, Mengyao Chang, Xiangrong Jin, Boyuan Li, Qingzhen Xu, Wen Liu, Mingyue Zhou, Xiaoming Sun
Topics & Concepts
OverpotentialCatalysisElectrochemistryDensity functional theoryOxygen reduction reactionElectronic structureMean squared errorOxygen reductionMetalChemistryCarbon fibersMaterials scienceNanotechnologyComputer scienceMathematicsElectrodePhysical chemistryComputational chemistryAlgorithmOrganic chemistryStatisticsComposite numberElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials