Abstract
Computer simulation method was applied to investigate the migration of lithium ion in three amorphous solid systems containing polyoxovanadate (POV) clusters [V10O28]6 − . The cluster was adopted from a recently synthesized crystalline poly[octa-μ-aqua-octaaqua-μ-decavanadato-hexalithium] (POAODH). The simulated POV systems correspond to amorphous solid half-dehydrated solid and completely dehydrated solid doped with LiCl salt. The simulation results show large diffusion constants of lithium ions in all systems in spite of highly negatively charged [V10O28]6 − clusters presented in the system. The estimated ionic conductivity due to the migration of lithium ions reaches a magnitude of 10− 4 S/m. The conductivity increases as the water content in the system decreases. The analysis of moving trajectories shows the lithium ion moves around the oxygen sites of POV clusters and hops between them. The estimated displacement of lithium ion is about 4∼5 Å, which is much larger than the corresponding displacement of lithium ion in a polymer matrix. Rapidly rotating clusters shown by orientation correlation function analysis, in conjunction with the large separation between clusters in the system, provides favorable conditions for the large amplitude migration of lithium ions.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have