Elucidating the impact of oxygen functional groups on the catalytic activity of M–N<sub>4</sub>–C catalysts for the oxygen reduction reaction: a density functional theory and machine learning approach
Liang Xie, Wei Zhou, Yuming Huang, Zhibin Qu, Longhao Li, Chaowei Yang, Yani Ding, Junfeng Li, Xiaoxiao Meng, Fei Sun, Jihui Gao, Guangbo Zhao, Yukun Qin
Abstract
. These innovative findings provide valuable insights into understanding the origins of catalytic activity and guiding the design of carbon-based single-atom catalysts, appealing to a broad audience interested in energy conversion technologies and materials science.
Topics & Concepts
CatalysisDensity functional theoryOverpotentialOxygen reduction reactionChemistryOxygenCombinatorial chemistryNanotechnologyComputational chemistryMaterials sciencePhysical chemistryElectrochemistryOrganic chemistryElectrodeElectrocatalysts for Energy ConversionMachine Learning in Materials ScienceFuel Cells and Related Materials