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具有超低扩散障碍的α-Graphyne作为一个有前途的离子电池阳极和用于准确估计理论特定容量的计算方案

Babuji Dandigunta^1,2,3, Abhijitha V G^1,3, Sharma S R K C Yamijala^2,3

¹Condensed Matter Theory and Computational Lab, Department of Physics, IIT Madras, Chennai-600036, India. nandab@iitm.ac.in.

|August 23, 2024

概括

α-graphyne作为离子电池的阳极材料具有前景,提供低扩散障碍和高理论容量. 先进的计算揭示了这种材料的理论容量预测中的潜在高估.

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
计算化学的计算化学

背景情况:

离子电池 (SIB) 正在成为离子电池的可持续替代品.
开发高性能阳极材料对于实际的SIB应用至关重要.
主要的阳极属性包括高特异容量,低离子扩散障碍和稳定性.

研究的目的:

为了研究α-graphyne (AGY) 作为SIBs的潜在阳极材料.
用理论计算来评估AGY的电化学特性.
开发一种更准确的方法来预测理论特异能力 (TSC).

主要方法:

密度函数理论 (DFT) 的计算.
一开始的分子动力学 (AIMD) 模拟.
兴奋剂研究和集群分析,以提高准确性.

主要成果:

AGY具有极低的Na扩散屏障 (0.23 eV) 和低平均阳极电压 (0.36 V).
AIMD模拟证实了AGY在Na负载下的热力学稳定性,产生279mAhg-1.1的TSC.
兴奋剂AGY具有N或B调的吸附和扩散特性;由于忽视了金属集群的形成,DFT高估了TSC高达300%.

结论:

由于其有利的扩散和电压特性,α-graphyne是离子电池的有希望的阳极候选者.
结合AIMD,DFT和集群分析的精细计算方案提供了更准确的TSC预测.
这种方法解决了理论能力的高估,这对于现实的材料评估至关重要.

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