电催化剂
四方晶系
正交晶系
Crystal(编程语言)
离域电子
晶体结构
化学
材料科学
化学物理
纳米技术
结晶学
电极
电化学
物理化学
有机化学
程序设计语言
计算机科学
作者
Jiahao Chen,Runjing Li,Bin Li,Chaozhu Shu,Miao He,Bo Zhou,Yining Fan,Zhongfu Yan,Yu Pan,Bo Yang,Ting Li,Kun Li,Baihai Li,Jianping Long
标识
DOI:10.1016/j.jcis.2023.11.179
摘要
Sculpting crystal configurations can vastly affect the charge and orbital states of electrocatalysts, fundamentally determining the catalytic activity of lithium-oxygen (Li-O2) batteries. However, the crucial role of crystal configurations in determining the electronic states has usually been neglected and needs to be further examined. Herein, we introduce orthorhombic and trigonal system into 0.5La0.6Sr0.4MnO3-0.5LaMn0.6Co0.4O3 (LSMCO) by selectively incorporating Sr and Co cations into the LaMnO3 framework during the sol-gel process, which is used to explore the relationship among crystal structure, electronic states and catalytic performance. Based on both experimental and theoretical calculations, the dual-crystal configurations induce strong lattice distortion, which promotes MnO6 octahedra vibration and shortened MnO bonds. Furthermore, the suppressed Jahn-Teller distortion weakens the orbital arrangement and accelerates the charge delocalization, leading to the conversion of Mn3+ to Mn4+ and optimized electronic states. Ultimately, this resulted in optimized Mn 3d and O 2p orbital hybridization and activated lattice oxygen function, leading to a significant improvement in electrocatalytic activity. The LSMCO catalyzed Li-O2 battery achieves enhanced discharge capacity of 14498.7 mAh/g and cycling stability of 258 cycles. This work highlights the significance of inner structure and presents a feasible strategy for engineering crystal configurations to boost electrocatalysis of Li-O2 batteries.
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