Fe@ON3 as an electrocatalyst for efficient sulfur reduction

Abstract

The development of efficient catalysts for lithium–sulfur battery cathode materials and lithium polysulfide-anchored catalysts is increasingly important for achieving high performance in lithium–sulfur batteries. Loading single-atom catalysts with graphene has the potential to greatly enhance reactivity during discharge and charging. However, it is more challenging to design the same periodic element as a cathode material at a fast and large scale. It can be predicted in advance through calculations. We will investigate the reaction mechanism of electrocatalysis, with a focus on single-atom catalysts featuring various coordination environments. Electronic structure analysis further confirms that the electrocatalytic activity originates from the chemical bond between iron and sulfur (Fe–S). This is crucial for selecting cathode materials for lithium–sulfur batteries and provides guidance for designing electrocatalysts to enhance the efficiency of lithium–sulfur batteries.