Machine-learning-accelerated screening of single metal atoms anchored on MnPS<sub>3</sub> monolayers as promising bifunctional oxygen electrocatalysts
Xinyi Li, Shiru Lin, Tingyu Yan, Zhongxu Wang, Qinghai Cai, Jingxiang Zhao
Abstract
) of the TM atoms are the primary descriptors featuring the adsorption behavior. Our findings not only suggest novel highly efficient bifunctional oxygen electrocatalysts, but also provide cost-effective opportunities for the design of single-atom catalysts using the DFT-ML hybrid method.
Topics & Concepts
BifunctionalOxygen evolutionCatalysisDensity functional theoryMonolayerMetalOxygenAdsorptionChemistryAtom (system on chip)Materials scienceNanotechnologyChemical physicsComputational chemistryPhysical chemistryElectrochemistryComputer scienceOrganic chemistryElectrodeEmbedded systemElectrocatalysts for Energy ConversionFuel Cells and Related MaterialsAdvanced Photocatalysis Techniques