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选Na过量的阴离子失序岩盐阴极,具有高性能

Zichang Zhang¹, Jiahui Liu¹, Peng-Hu Du¹

¹School of Materials Science and Engineering, Peking University, Beijing 100871, China.

|October 28, 2024

概括

研究人员确定了一种有前途的新离子 (Na-ion) 电池阴极材料,Na1.2Mn0.4Mo0.4O2,具有高能量密度和快速离子扩散. 这一发现使离子电池技术在实际应用中取得了进步.

科学领域:

材料科学材料科学材料科学
电化学电化学电化学
计算材料科学科学计算材料科学

背景情况:

离子 (Na-ion) 电池在能量密度和离子移动性方面面临限制,这阻碍了实际使用.
阴离子失序岩盐 (DRX) 结构为克服纳离子阴极材料这些局限性的潜在途径.

研究的目的:

为离子电池选和识别有前途的Na-过量DRX阴极材料.
评估候选材料的性能指标,包括能量密度和离子扩散.

主要方法:

利用混合温度作为选可合成的Na过剩DRX材料的描述符,从含有d0元素的24个候选物质中选.
采用透理论和集群扩张蒙特卡洛模拟来预测容量和能量密度.
通过计算模拟研究了氧化还原机制和Na+扩散途径.

主要成果:

确定了Na1.2Mn0.4Mo0.4O2作为一个非常有前途的Na多余DRX阴极材料.
Na1.2Mn0.4Mo0.4O2的预测容量为228 mAh/g,能量密度为552 Wh/kg,超过了最近合成的材料.
透露了高的Na透分数 (53%) 和低的Na+扩散屏障 (0.29 eV) 通过一个divacancy机制.

结论:

与现有的Na1.2Mn0.4Mo0.4O2电池阴极材料相比,Na1.2Mn0.4Mo0.4O2表现出优越的性能特性.
这项研究扩大了用于Na-ion电池的DRX材料库,提供了更好的电化学性能.
这些发现为开发下一代高性能Na-ion储能系统铺平了道路.

关键词:

纳米离子阴极是什么?阴离子氧化还原剂离子失序的岩石盐结构盐结构.集群扩张蒙特卡洛模拟短期订单是指短期订单.

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