Maleic anhydride as a promising anode material for Na-Ion and Li-Ion batteries with using a proper substrate: A first principles study

Abstract

Organic electrode materials, compared to inorganic ones, have numerous advantages. Accordingly, they are expected to be an appropriate replacement for inorganic electrode materials in Li-ion or Na-ion batteries (LIB and NIB). This report applies density functional theory (DFT) calculations to explore the behavior of maleic anhydride (MA) as an electrode material used in Li-ion or Na-ion batteries. Meantime, the paper attempts to suggest a viable strategy to overcome major drawbacks of organic electrode materials, i.e. their dissolution and low electrical conductivity. The binding strength results indicate that around four Li/Na atom can attach to a free MA molecule before Li/Na cluster formation. It is also suggested that using Al-doped graphene (AlGr) as a substrate for maleic anhydride is an appropriate approach to resolve dissolution problems of maleic anhydride, increase its electrical conductivity and improve its electrochemical performance. However, the potential barriers of Li(Na) at the given diffusion path were obtained to be about 1.99 (1.50)eV, which is an indication of higher potential barriers of MA-AlGr system compared to pristine graphene (Gr) or other conventional anode materials.