Cho, Moses Song, Seok Hyun Hong, Seokjae Kim, Kyoung Sun Avdeev, Maxim Yoo, Jong-Gyu Ko, Kyung-Tae Hong, Jihyun Kim, Jongsoon Lee, Seongsu Kim, Hyungsub 2024-01-19T14:03:07Z 2024-01-19T14:03:07Z 2021-10-21 2021-08 1613-6810 https://pubs.kist.re.kr/handle/201004/116639 Li-rich layered oxide materials are considered promising candidates for high-capacity cathodes for battery applications and improving the reversibility of the anionic redox reaction is the key to exploiting the full capacity of these materials. However, permanent structural change of the electrode occurring upon electrochemical cycling results in capacity and voltage decay. In view of these factors, Ti4+-substituted Li2IrO3 (Li2Ir0.75Ti0.25O3) is synthesized, which undergoes an oxygen redox reaction with suppressed voltage decay, yielding improved electrochemical performance and good capacity retention. It is shown that the increased bond covalency upon Ti4+ substitution results in structural stability, tuning the phase stability from O3 to O1 ' upon de-lithiation during charging compared with O3 to T3 and O1 for pristine Li2IrO3, thereby facilitating the oxidation of oxygen. This work unravels the role of Ti4+ in stabilizing the cathode framework, providing insight for a fundamental design approach for advanced Li-rich layered oxide battery materials. English WILEY-V C H VERLAG GMBH TOTAL-ENERGY CALCULATIONS HIGH-CAPACITY CATHODE MATERIALS ELECTRODE MATERIALS OXYGEN LOSS HIGH-POWER LITHIUM PERFORMANCE OXIDES SUBSTITUTION Critical Role of Ti4+ in Stabilizing High-Voltage Redox Reactions in Li-Rich Layered Material Article 10.1002/smll.202100840 1 SMALL, v.17, no.32 SMALL 17 32 scie scopus 000668588600001 2-s2.0-85109027555 Chemistry, Multidisciplinary Chemistry, Physical Nanoscience & Nanotechnology Materials Science, Multidisciplinary Physics, Applied Physics, Condensed Matter Chemistry Science & Technology - Other Topics Materials Science Physics Article TOTAL-ENERGY CALCULATIONS HIGH-CAPACITY CATHODE MATERIALS ELECTRODE MATERIALS OXYGEN LOSS HIGH-POWER LITHIUM PERFORMANCE OXIDES SUBSTITUTION anionic redox reaction cathodes Li-rich batteries