Department of Pure and Applied Chemistry, Faculty of Science and Technology, Tokyo University of Science, 2641 Yamazaki, Noda, Chiba 278-8510, Japan.
Chem Commun (Camb). 2019 Feb 21;55(17):2517-2520. doi: 10.1039/c8cc09713e.
The atomic structure of a spinel-type MgCo2O4 nanoparticle was investigated by the reverse Monte Carlo modelling using X-ray and neutron total scattering data. It is found that Mg at an octahedral site induces a significant structural distortion, while Mg at a tetrahedral site is considered to move easily to a vacant site. Based on the results, we propose a guideline for the development of a better positive electrode material for a Mg rechargeable battery.
采用 X 射线和中子总散射数据的反蒙特卡罗建模研究了尖晶石型 MgCo2O4 纳米粒子的原子结构。结果发现，八面体位置的 Mg 会引起显著的结构变形，而四面体位置的 Mg 则容易迁移到空位。基于这些结果，我们提出了开发更好的 Mg 可充电电池正极材料的指导方针。
