Lithium insertion in channel-structured β-AgVO:: In situ Raman study and computer simulation

Lithium insertion is the fundamental electrochemical process of rechargeable lithium batteries. We report here in situ Raman and atomistic simulation studies of the lithium insertion process in beta-AgVO3 nanowired structure material. Key issues of the process relate to structural variations and lithium migration pathways in the beta-AgVO3. The simulation model shows good agreement with the experimental results. It indicates that the lithium insertion can be divided into three steps. The reduction sites at each step in the beta-AgVO3 lattice are confirmed: the most favorable reduction sites at higher potential are V1/V4; at medium potential, Ag2/Ag3 are reduced and substituted; after that Li+ ion reduces V2/V3/Ag4 and further reduces V1/V4. The migration pathways of Li+ ions in beta-AgVO3 are proposed for the first time. Our discovery would help us to greatly understand the deep insight of the Li+ insertion process in lithium batteries.