2019/04/01 by Baltej Singh, Singh, Baltej, M. Gupta +5
Engineering · Materials Science · #Advancements in Battery Materials #FOS: Physical sciences #Gas Sensing Nanomaterials and Sensors #Materials Science (cond-mat.mtrl-sci) #Transition Metal Oxide Nanomaterials
paper · pdf · doi:10.48550/arxiv.1904.00681
openalex publication_date 2019/04/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The alkali atoms, due to their small sizes and low charge ionic states, are most eligible to intercalate in the structural layers of V2O5. We have applied ab-initio density functional theory to study the dynamics of Li-ion in layers of α-V2O5. The calculations are performed for two compositions, namely, Li0.08V2O5 and Li0.16V2O5, and show that there are unstable phonon frequencies. The unstable modes have large amplitude of Li atom along the b-axis of the orthorhombic unit cell indicating that such unstable modes could initiate Li-ion diffusion along b-axis. The ab-initio molecular dynamics simulations are performed up to 25 ps at 1200 K, which reveal one-dimensional diffusion of Li atoms. The diffusion pathways of Li atoms from the simulations seem to follow the eigenvectors of the unstable phonon modes obtained in the intercalated structure.