in Zn/CuO Batteries*

Recent progress in the development of rechargeable alkaline Zn/CuO batteries has generated a high level of interest in the studies of the electrochemical properties of CuO cathodes. Experimental studies have shown a significant influence of Bi₂O₃ additives on the cyclability of CuO cathodes in Zn/CuO batteries. However, the mechanism of this influence is not completely understood. We apply ab initio methods based on density functional theory to study the mechanism of interaction of Bi₂O₃ additives with the CuO cathode material. Using the results of our calculations, we examine the structural and chemical changes occurring in CuO and CuO-Bi₂O₃ cathodes during the battery discharge and investigate the possibility of the formation of Bi- and Cu-containing intermediate phases in the cathode.