Wan-Uk Choi

Structural Analysis and First-Principles Calculation of Lithium Vanadium Oxide for Advanced Li-Ion Batteries

Abstract The structural and theoretical possibility of lithium vanadium oxide as next generation negative material for advanced Li-ion batteries is discussed. The initial and charged Li 1.1 V 0.9 O 2 compounds show R 3 ¯ m and P 3 ¯ m 1 hexagonal structures respectively from XRD analysis. The electronic structure and chemical bonding of the Li 2.1 V 0.9 O 2 and Li 1.1 V 0.9 O 2 are studied by two kinds of first-principles calculations, molecular orbital (MO) calculations by the DV-X α method and the ab initio total-energy and molecular dynamics program VASP (Vienna Ab-initio Simulation Package). Strong V 3d and O 2p orbital mixing is found by both the DV-X α calculation and XANES measurements in Li 1.1 V 0.9 O 2 .