Theoretical Limiting Potentials in Mg/O2 Batteries

摘要: A rechargeable battery based on a multivalent Mg/O2 couple is an attractive chemistry due to its high theoretical energy density and potential for low cost. Nevertheless, metal-air batteries alkaline earth anodes have received limited attention generally exhibit modest performance. In addition, many fundamental aspects of this system remain poorly understood, such as the reaction mechanisms associated with discharge charging. The present study aims close knowledge gap thereby accelerate development by employing first-principles calculations characterize electrochemical processes surfaces likely products, MgO MgO2. Thermodynamic limiting potentials charge are calculated several scenarios, including variations in surface stoichiometry presence/absence intermediate species pathway. indicate that pathways involving oxygen intermediates preferred, they generall...