Computational Design of Cation-Disordered Li3Ta2O5 with Fast Ion Diffusion Dynamics and Rich Redox Chemistry for a High-Rate Li-Ion Battery Anode Material
Abstract:Disordered rock salt transition-metal oxides have emerged recently as promising electrodes for Li-ion batteries (LIBs). However, only two disordered rock salt (DRX) materials, Li 3 V 2 O 5 and Li 3 Nb 2 O 5 , have been studied as anodes so far, leaving numerous DRX compounds with vast compositions and exotic battery-related performance unexplored. Here, based on theoretical analyses and calculations, we propose a Ta pentoxide-based DRX anode with rich electrochemical properties, where the thermodynamic stabili… Show more
The development of novel functional ceramics is critically important for several applications, including the design of better electrochemical batteries and fuel cells, in particular solid oxide fuel cells. Computational prescreening...
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