Department of Mechanical and Aerospace Engineering, Seoul National University, Gwanak-ro 1, Gwanak-gu, Seoul, 08826, Republic of Korea.
Institute of Advanced Machines and Design, Seoul National University, Gwanak-ro 1, Gwanak-gu, Seoul, 08826, Republic of Korea.
Adv Mater. 2017 Sep;29(33). doi: 10.1002/adma.201701788. Epub 2017 Jun 21.
In an effort to develop high-energy-density cathodes for sodium-ion batteries (SIBs), low-cost, high capacity Na(Li Mn )O is discovered, which utilizes the labile O 2p-electron for charge compensation during the intercalation process, inspired by Li MnO redox reactions. Na(Li Mn )O is systematically designed by first-principles calculations considering the Li/Na mixing enthalpy based on the site preference of Na in the Li sites of Li MnO . Using the anionic redox reaction (O /O ), this Mn-oxide is predicted to show high redox potentials (≈4.2 V vs Na/Na ) with high charge capacity (190 mAh g ). Predicted cathode performance is validated by experimental synthesis, characterization, and cyclic performance studies. Through a fundamental understanding of the redox reaction mechanism in Li MnO , Na(Li Mn )O is designed as an example of a new class of promising cathode materials, Na(Li M )O (M: transition metals featuring stabilized M ), for further advances in SIBs.
为了开发用于钠离子电池（SIBs）的高能量密度正极材料，人们发现了低成本、高容量的 Na(Li Mn )O，它通过借鉴 Li MnO 的氧化还原反应，利用在插层过程中可移动的 O 2p 电子进行电荷补偿。Na(Li Mn )O 是通过基于 Na 在 Li MnO 中 Li 位的占位偏好的第一性原理计算，同时考虑 Li/Na 混合焓，对 Li MnO 进行系统设计的。通过阴离子氧化还原反应（O /O ），这种 Mn 氧化物预计具有高氧化还原电位（≈4.2 V vs Na/Na ）和高电荷容量（190 mAh g ）。通过实验合成、表征和循环性能研究验证了预测的正极性能。通过对 Li MnO 中氧化还原反应机制的深入了解，Na(Li Mn )O 被设计为一类新的有前途的正极材料 Na(Li M )O（M：具有稳定 M 的过渡金属）的示例，用于进一步推动 SIBs 的发展。
