PNTCDA: a promising versatile organic electrode material for alkali-metal ion batteries

Abstract

Organic electrode materials for rechargeable alkali-metal ion batteries have drawn increasing interest in recent years because of their distinctive advantages including low cost, environmental friendliness, and safety. Here, using first-principles calculations, we demonstrate that polymeric 1,4,5,8-naphthalenete-tracarboxylic dianhydride (PNTCDA) is a promising organic electrode material for Li, Na and K batteries. The unique enolization mechanism during the charging process in PNTCDA leads to a neglectable lattice contraction of only −1.68% for Li, −0.37% for Na, and −0.56% for K. In addition, the adsorption of AM ions (enolization process) is barrierless, while the inter-chain diffusion of AM ions experiences low energy barriers of 0.54–1.08 eV. The theoretical storage capacities are 366 mA h g⁻¹ (Li), 366 mA h g⁻¹ (Na), and 183 mA h g⁻¹ (K), which are comparable to those of other well documented inorganic electrodes. The environmental friendliness and insolubility in neutral electrolytes, in combination with the above features, make PNTCDA a promising organic electrode for alkali-metal ion batteries.