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过渡金属Si-chalcogenides:用于Na-ion电池的新二维阳极材料

K H Yeoh¹, Y H R Chang², K-H Chew^3,4,5

¹Jeffrey Sachs Center on Sustainable Development, Sunway University, Bandar Sunway, No. 5, Jalan Universiti, 47500, Selangor, Malaysia. keathoey@sunway.edu.my.

Physical chemistry chemical physics : PCCP

|September 20, 2024

概括

新的二维过渡金属Si-chalcogenides显示出作为离子电池 (SIB) 的阳极材料的希望. 这些材料提供了出色的Na+离子流动性和高容量,有可能提高电池性能和能量密度.

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
计算化学计算化学

背景情况:

离子电池 (SIB) 是用于大规模储能的离子电池的可持续和成本效益高的替代品.
丰富的 (Na) 和较低的成本使SIB对能源应用具有吸引力.
开发新的阳极材料对于提高SIB性能至关重要.

研究的目的:

预测和评估新的二维过渡金属Si-chalcogenides (TMSiCs) 作为SIB的潜在阳极材料.
调查这些预测材料的结构,动态和热稳定性.
评估它们的电化学特性,包括Na+离子迁移障碍和理论能力.

主要方法:

运用第一原理计算来预测和分析TMSiCs的特性,用公式TM2X2Si (TM = Ta,Nb; X = S,Se).
评估了动态稳定性,并评估了高达400K的热稳定性.
计算了Na+离子迁移障碍,开放电路电压 (OCV) 和最大容量.

主要成果:

确定Ta2S2Si,Ta2Se2Si和Nb2Se2Si是动态和热稳定的二维材料.
这些材料表现出金属特性和低Na+离子迁移障碍 (0.130.17 eV),促进有效的离子输送.
计算出的最大Na+离子容量为Ta2S2Si的206.6 mA hg−1,Ta2Se2Si的171.3 mA hg−1和Nb2Se2Si的252.4 mA hg−1.
较低的平均OCV (0.40.48V) 表明可能有更高的输出电压和能量密度.

结论:

研究的TMSiCs,特别是Ta2S2Si,Ta2Se2Si和Nb2Se2Si,是SIB阳极材料的有希望的候选材料.
它们的固有稳定性和出色的Na+离子动力学表明了高性能和长周期寿命SIB的潜力.
这些发现为设计下一代离子储能系统的先进材料提供了基本的见解.

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