论文标题
阳离子配置依赖性氧化还原活动和氧二聚体的计算理解li $ _ {1.22} $ ni $ _ {0.22} $ mn $ _ {0.56} $ _2
Computational Understandings of the Cation Configuration Dependent Redox Activities and Oxygen Dimerizations in Li$_{1.22}$Ni$_{0.22}$Mn$_{0.56}$O$_2$ Cathode
论文作者
论文摘要
了解晶格氧二聚体对于基于Li富Mn的基于MN的阴极材料的最佳设计至关重要。 In this work, based on the density functional theory (DFT) calculations, a Ni-honeycomb Li-Ni-Mn cation configuration for Li$_{1.22}$Ni$_{0.22}$Mn$_{0.56}$O$_2$ cathode was carefully proposed and examined, which can coexist with the well-known Li-honeycomb structure in the experimentally synthesized li $ _ {1.2} $ ni $ _ {0.2} $ mn $ _ {0.6} $ o $ _2 $样本。 Li-ni-Mn阳离子配置对界定的氧氧化还原活动和氧二聚体有重大影响，而在界定的li $ _x $ ni $ _ {0.22} $ mn $ _ {0.56} $ o $ $ _2 $。高晶格氧氧化还原活性与易于氧二聚化之间没有必要的一致性，例如，与Ni-HoneyComb结构相比，显示较高的氧化还原活性的Li-Honeycomb结构，以阻止氧气二聚化。避免使用更有利的晶格氧二聚化并充分利用具有更好的氧化还原活动的Li-Honeycomb结构的Ni-Honeycomb结构，对于最佳设计高性能LI-MN的基于MN的阴极材料很重要。
Understanding the lattice oxygen dimerization is quite essential for the optimal design for the Li-rich Mn-based cathode materials. In this work, based on the density functional theory (DFT) calculations, a Ni-honeycomb Li-Ni-Mn cation configuration for Li$_{1.22}$Ni$_{0.22}$Mn$_{0.56}$O$_2$ cathode was carefully proposed and examined, which can coexist with the well-known Li-honeycomb structure in the experimentally synthesized Li$_{1.2}$Ni$_{0.2}$Mn$_{0.6}$O$_2$ samples. Li-Ni-Mn cation configurations have significant impacts on oxygen redox activities and oxygen dimerizations in the delithiated Li$_x$Ni$_{0.22}$Mn$_{0.56}$O$_2$. There is no necessary consistency between the high lattice oxygen redox activity and easy oxygen dimerization, such as the Li-honeycomb structures showing higher redox activities and higher activation energy barriers to prohibit oxygen dimerizations than Ni-honeycomb structures. Avoiding the Ni-honeycomb structures with more favorable lattice oxygen dimerization and making full use of the Li-honeycomb structures with better redox activities is important to optimally design the high-performance Li-rich Mn-based cathode materials.
