Topochemically De-Intercalated Phases of V2O5 as Cathode Materials for Multivalent Intercalation Batteries: A First-Principles Evaluation

摘要: The scarce inventory of compounds that allow for diffusion multivalent cations at reasonable rates poses a major impediment to the development intercalation batteries. Here, we contrast thermodynamics and kinetics insertion Li, Na, Mg, Al ions in two synthetically accessible metastable phases V2O5, ζ- e-V2O5, with relevant parameters thermodynamically stable α-phase V2O5 using density functional theory calculations. metastability frameworks results higher open circuit voltage ions, exceeding 3 V Mg-ion intercalation. Multivalent inserted within these structures encounter suboptimal coordination environments expanded transition states, which facilitate easier ion diffusion. Specifically, nudged elastic band examination pathways suggests migration barriers are substantially diminished Na- polymorphs: predicted Mg ...