Gao Danmei, Dong Jingren, Xiao Renchao, Shang Bo, Yu Danmei, Chen Changguo, Liu Yuping, Zheng Kai, Pan Fusheng
College of Chemistry and Chemical Engineering, Chongqing University, Chongqing, 400044, P. R. China.
Chongqing Key Laboratory of Materials Surface & Interface Science, Chongqing University of Arts and Sciences, Chongqing 402160, China.
Phys Chem Chem Phys. 2022 Jan 26;24(4):2150-2157. doi: 10.1039/d1cp02859f.
Although magnesium rechargeable batteries (MRBs) have gained considerable attention, research relating to MRBs is still in its infancy. One issue is that magnesium ions are difficult to reversibly (de)intercalate in most electrode materials. Among various available cathodes, VO(B) is a promising layered cathode material for use in MRBs. Totally different from monolayer VO, the magnesiation mechanism in monoclinic bulk VO(B) has not been clearly clarified to this day. For the first time, we systematically investigated the influence of magnetism and van der Waals (vdW) forces on the electronic structure and diffusion kinetics of magnesium in bulk VO(B) using a series of DFT+U calculations. The Mg diffusivity can reach a high value of 1.62 × 10 cm s at 300 K, which is comparable to Li. These results demonstrate that VO(B) is a potential host material with high mobility and fast kinetics.
尽管镁可充电电池（MRB）已受到广泛关注，但有关MRB的研究仍处于起步阶段。一个问题是，在大多数电极材料中，镁离子难以可逆地（脱）嵌入。在各种可用的阴极中，VO（B）是一种有前途的用于MRB的层状阴极材料。与单层VO完全不同，至今尚未明确阐明单斜块状VO（B）中的镁化机制。我们首次使用一系列DFT+U计算系统地研究了磁性和范德华（vdW）力对块状VO（B）中镁的电子结构和扩散动力学的影响。在300K时，Mg扩散率可达到1.62×10 cm s的高值，与Li相当。这些结果表明，VO（B）是一种具有高迁移率和快速动力学的潜在主体材料。
