材料科学
锂(药物)
阳极
插层(化学)
密度泛函理论
X射线吸收精细结构
离子
电池(电)
电极
化学物理
热力学
无机化学
计算化学
物理化学
化学
物理
医学
有机化学
量子力学
内分泌学
功率(物理)
光谱学
作者
Xueyi Guo,Quan Zhou,Changda Wang,Yong Cao,Xiya Yang,Shiqiang Wei,Wenjie Xu,Shuangming Chen,Kehua Zhu,Pengjun Zhang,Hongwei Shou,Yixiu Wang,Peter Joseph Chimtali,Xiaojun Wu,Song Li,Xiaosong Liu
出处
期刊:Small
[Wiley]
日期:2024-03-20
标识
DOI:10.1002/smll.202400099
摘要
Profiting from the unique atomic laminated structure, metallic conductivity, and superior mechanical properties, transition metal carbides and nitrides named MAX phases have shown great potential as anodes in lithium-ion batteries. However, the complexity of MAX configurations poses a challenge. To accelerate such application, a minus integrated crystal orbital Hamilton populations descriptor is innovatively proposed to rapidly evaluate the lithium storage potential of various MAX, along with density functional theory computations. It confirms that surface A-element atoms bound to lithium ions have odds of escaping from MAX. Interestingly, the activated A-element atoms enhance the reversible uptake of lithium ions by MAX anodes through an efficient alloying reaction. As an experimental verification, the charge compensation and SnxLiy phase evolution of designed Zr2SnC MAX with optimized structure is visualized via in situ synchrotron radiation XRD and XAFS technique, which further clarifies the theoretically expected intercalation/alloying hybrid storage mechanism. Notably, Zr2SnC electrodes achieve remarkably 219.8% negative capacity attenuation over 3200 cycles at 1 A g-1. In principle, this work provides a reference for the design and development of advanced MAX electrodes, which is essential to explore diversified applications of the MAX family in specific energy fields.
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