Modulating the electronic structure of dual-atom catalysts (DACs) is crucial for enhancing their anchoring and catalytic performance in lithium-sulfur batteries (LSBs).
The research focuses on how the -band center, influenced by the electronic configuration of - and -orbitals, impacts the chemical properties of DACs, particularly in relation to their interaction with lithium polysulfides (LiPSs).
The MnCrBNC catalyst showcases an optimal configuration that leads to superior binding strength for LiPSs and improved performance metrics, contributing to better design strategies for high-performance LSB catalysts.