NiFe2O4–CNT composite: an efficient electrocatalyst for oxygen evolution reactions in Li–O2 batteries guided by computations

Abstract

Lithium–oxygen batteries are regarded as the most promising candidate for future energy storage systems. However, their poor rechargeability and low efficiency remain critical barriers for practical applications. By using first-principles computations, we disclosed that NiFe₂O₄ has superior oxygen evolution reaction (OER) activity for the decomposition of Li₂O₂. Guided by computations, we prepared a composite of NiFe₂O₄ and carbon nanotubes (CNTs) through a hydrothermal route and applied it to Li–O₂ batteries. The batteries with NiFe₂O₄–CNT air cathodes displayed lower charging overpotential and better cycling performance than those with CNT air cathodes. The improved electrochemical performance was attributed to the high OER activity of NiFe₂O₄ for the decomposition of Li₂O₂.