南京大学周豪慎团队为锂电正极材料引入了一种新的Li-O-vacancy构型来激发阴离子氧化还原反应。与传统富锂材料具有的Li-O-Li构型相比,Li-O-vacancy构型可以有效地抑制严重的氧气释放。通过XAS、AT-GCMS、DEMS和DFT理论计算对具有Li-O-vacancy构型...
近日,南京大学周豪慎团队为氧化物正极开发了新型的Li-O-vacancy构型。与富锂层状氧化物中典型的Li-O-Li构型相比,Li-O-vacancy构型不仅可以在层状结构中大量激发氧相关的阴离子氧化还原行为,而且可以在高电压充电过程中有效抑制晶格氧的不可逆损失。在锂离子脱嵌过程中,该构型还能够有效促进可逆的锂离子迁移和稳定的...
由于阴离子氧与阳离子锰的氧化还原活性的组合,具有Li-O-vacancy构型的Li4/7[□1/7Mn6/7]O2获得了312 mAh g-1的高输出容量和970 Wh Kg-1的能量密度。受益于稳定存在的Li-O-vacancy构型,Li4/7[□1/7Mn6/7]O2表现出可逆的结构演化和锂迁移过程,这为电化学稳定性提供了坚实的基础。在长达500次的长期循...
具有Li-O-Li构型富锂材料由于引入阴离子活性从而突破了传统正极材料的容量限制,成为高能量密度锂离子电池的正极候选者。然而,晶格氧的氧化还原反应会导致有害的晶格氧释放,从而加速结构畸变和电化学性能退化。近日,南京大学周豪慎团队针对传统...
Influence of O-vacancy concentration on the structural, electronic properties and quantum capacitance of monolayer Ti 2 CO 2 : A first-principles study SA Xiao,RGG A,SX A,... 被引量: 0发表: 2021年 Effect of atomic vacancy on the electronic and optical properties, quantum capacitance of ...
It is widely known that O vacancy (VO) may play an important role in the ferromagnetism of ZnO [[19], [20], [21], [22], [23]], and VO can originate high-temperature ferromagnetism in Co-doped ZnO [24]. Therefore, controlling VO effectively in experiments has become an interesting ...
For the polar (001) surface, 50% on-surface O-vacancy can effectively quench the dipole moment and stabilize the surface structure, where the residual surface oxygen atoms are arranged in a zigzag manner along the 〈100〉 direction. We also investigate the relative stability of PuO2 surfaces ...
The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(V-V)] in PbTiOis calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. The dipole moment per divacancy, μ→, is about 2.28e r, where ris the vecto...
The relaxation of the neighboring Al atoms has a much weaker energy dependence than the O atoms. The O vacancy introduces a deep and doubly occupied defect level, or an F center in the gap, and three unoccupied defect levels near the conduction band edge, the positions of the latter are ...
The results of calculations of the OⅠ in BaZrO3 using first-principles are presented and discussed.Because of OⅠ,O 2p and Ba 4d electrons have a strong hybrid,which result in relaxation of O atoms to the oxygen vacancies,while leaving of the Ba atoms from the oxygen vacancy,and an ord...