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二维NbSi_(2)N_(4)作为锂离子电池负极的第一性原理计算研究
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作者 张根瑞 王章寅 +2 位作者 王运新 黄春来 胡军平 《南昌工程学院学报》 CAS 2023年第3期108-113,共6页
二维材料作为二次电池电极材料一直是新能源材料领域的研究热点。本文利用第一性原理计算方法,计算并预测了二维材料NbSi_(2)N_(4)可以作为锂离子电池负极材料。该材料具有储锂容量高、吸附锂离子前后导电性好、迁移势垒低、相应半电池... 二维材料作为二次电池电极材料一直是新能源材料领域的研究热点。本文利用第一性原理计算方法,计算并预测了二维材料NbSi_(2)N_(4)可以作为锂离子电池负极材料。该材料具有储锂容量高、吸附锂离子前后导电性好、迁移势垒低、相应半电池平均开路电压低以及嵌锂过程中晶格变化小等优点。这些预测的数据表明NbSi_(2)N_(4)具有良好的倍率性能、高工作电压和优异的循环性能,是一种非常有前景的锂离子电池负极材料。 展开更多
关键词 二维材料 锂离子电池 负极材料 第一性原理计算
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Two-dimensional MnN utilized as high-capacity anode for Li-ion batteries 被引量:1
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作者 Junping Hu Zhangyin Wang +6 位作者 Genrui Zhang Yu Liu Ning Liu Wei Li Jianwen Li Chuying Ouyang Shengyuan A.Yang 《Chinese Physics B》 SCIE EI CAS CSCD 2021年第4期402-408,共7页
When developing high performance lithium-ion batteries,high capacity is one of the key indicators.In the last decade,the progress of two-dimensional(2 D) materials has provided new opportunities for boosting the stora... When developing high performance lithium-ion batteries,high capacity is one of the key indicators.In the last decade,the progress of two-dimensional(2 D) materials has provided new opportunities for boosting the storage capacity.Here,based on first-principles calculation method,we predict that MnN monolayer,a recently proposed 2 D nodal-loop halfmetal containing the metallic element Mn,can be used as a super high-capacity lithium-ion batteries anode.Its theoretical capacity is above 1554 mA-h/g,more than four times that of graphite.Meanwhile,it also satisfies other requirements for a good anode material.Specifically,we demonstrate that MnN is mechanically,dynamically,and thermodynamically stable.The configurations before and after lithium adsorption exhibit good electrical conductivity.The study of Li diffusion on its surface reveals a very low diffusion barrier(~ 0.12 eV),indicating excellent rate performance.The calculated average open-circuit voltage of the corresponding half-cell at full charge is also very low(~0.22 V),which facilitates higher operating voltage.In addition,the lattice changes of the material during lithium intercalation are very small(~ 1.2%-~4.8%),which implies good cycling performance.These results suggest that 2 D MnN can be a very promising anode material for lithium-ion batteries. 展开更多
关键词 first-principles calculations Li-ion batteries energy storage physical propertyies
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