Hybrid scheme of DFT and machine learning to accelerate the design of graphyne nanoribbons as electrocatalysts for the ORR and HER
Yipin Lv, Guozhu Chen, Rongwei Ma, Jin Yong Lee, Baotao Kang
Topics & Concepts
GraphyneBifunctionalDensity functional theoryCatalysisMaterials scienceNanotechnologyChemistryComputational chemistryOrganic chemistryElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials