![]() ![]() The Li 6ZrO 6 and Li 5ZrO 6 delithiation products can be thermodynamically metastable to release of O 2. When one or two lithium atoms are extracted from a primitive cell of LZO, its volume and structure change little, whereas extraction of the third lithium greatly distorts the layered structure. Energy more ยป calculations indicate that topotactic delithiation is kinetically favored over decomposition into Li, ZrO 2, and O 2 during the charging process, although the thermodynamic energy of the topotactic reaction is less favorable. We calculate a large average voltage of 4.04 eV vs Li/Li + for delithiation of the first Li atom in a primitive cell, which is confirmed by galvanostatic charge/discharge cycling data. We find that Li atoms are easier to extract from tetrahedral sites than octahedral ones. ![]() We quantum mechanically calculated the stable delithiated configurations, the delithiation energy, the charge flow during delithiation, and the stability of the delithiated materials. We study-experimentally and theoretically-the energetics, structural changes, and charge flows during the charging and discharging processes for a new high-capacity cathode material, Li 8ZrO 6 (LZO), which we study both pure and yttrium-doped. The results demonstrated the potential for our method to be developed as a low-cost, continuous, and scalable direct recycling = , We demonstrated >99% burnout, 100% relithiation and formation of well-crystallized NMC-622 with an initial capacity >150 mAh/g, capacity retention > 84% and coulombic efficiency of >99% over 50 cycles. The burnout and recrystallization were achieved through thermal processing and the relithiation was achieved through spray pyrolysis, all in the same reactor. We designed, built, and operated the all-in-one RK reactor and demonstrated > 80% capacity recovery, scaled up the process to > 250 g, and demonstrated > 200 mAh full cells using synthetic black mass containing delithiated NMC-622 as the feed. During Phase I, Hazen Research, Inc., in partnership with Argonne National Laboratory (ANL), demonstrated the technical feasibility of using a novel all-in-one rotary kiln (RK) reactor for the sequential burnout, relithiation, and recrystallization aimed at the direct recycling of NMC-622 cathodes. ![]()
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