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Abstract
Cation disordered rocksalt (DRX) cathodes have been viewed as next-generation high energy density materials surpassing conventional layered cathodes for lithium-ion battery (LIB) technology. Grabbing the opportunity of a better cation mixing facility in DRX, we synthesize Na-doped DRX as an efficient electrocatalyst toward oxygen evolution reaction (OER). This novel OER electrocatalyst generates a current density of 10 mA cm-2 at an overpotential (η) of 270 mV, Tafel slope of 67.5 mV dec-1, and long-term stability >5.5 days superior to benchmark IrO2 (η = 330 mV with Tafel slope = 74.8 mV dec-1). This superb electrochemical behavior is well supported by experiment and sparse Gaussian process potential (SGPP) machine learning-based search for minimum energy structure. Moreover, as oxygen binding energy (OBE) on the surface closely relates to OER activity, our density functional theory (DFT) calculations reveal that Na-doping assists in facile O2 evolution (OBE = 5.45 eV) compared with pristine-DRX (6.51 eV).
Supplementary materials
Title
Reduced Potential Barrier of Sodium-substituted Disordered Rocksalt Cathode for Oxygen Evolution Electrocatalysts
Description
The superb electrochemical behavior is well supported by experiment and sparse Gaussian process potential (SGPP) machine learning-based search for minimum energy structure. Moreover, as oxygen binding energy (OBE) on the surface closely relates to OER activity, our density functional theory (DFT) calculations reveal that Na-doping assists in facile O2 evolution (OBE = 5.45 eV) compared with pristine-DRX (6.51 eV).
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