第一原则和ABO4的实验研究 环作为间隔阴极
Jiyoon Kim1,2, Dogancan Sari1,2, Qian Chen2
1Department of Materials Science and Engineering, University of California, Berkeley, California 94704, United States.
Chemistry of materials : a publication of the American Chemical Society
|May 20, 2024
概括
研究人员探索了用于下一代离子 (Ca2+) 电池的材料. 瓦纳酸 (YVO) 显示了创纪录的低Ca2+迁移障碍,有望更快的电池动力学.
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
- 固态化学 固态化学
背景情况:
- 多价离子电池,就像离子 (Ca2+) 电池一样,由于其高能量密度,对于可再生能源储能至关重要.
- 阴极中缓慢的动力学,由强烈的离子晶格相互作用引起,阻碍了多价电池的性能.
研究的目的:
- 研究的材料作为2+电池的潜在阴极.
- 确定影响结构中的Ca2+离子迁移的因素.
主要方法:
- 理论计算 (密度函数理论) 来确定Ca2+迁移障碍.
- 选择的材料 (BiVO,YVO,EuCrO,YCrO) 的实验合成,表征和电化学循环.
主要成果:
- 为YVO计算了113 meV的创纪录的低Ca2+迁移障碍,在18种元素组合中发现了较低的障碍.
- YVO4和BiVO4分别表现出最高的初始 (81 mA h/g) 和可逆 (65 mA h/g) 容量.
- 观察到容易的离子迁移,但有限的间歇被不稳定的放电结构和低维路径的理论预测合理化.
结论:
- 由于低离子迁移障碍,石对Ca2+阴极具有有前途的特性.
- 需要进一步的研究,以克服实际应用的插入能力的局限性.
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