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Heterostructures of MXene and Graphene as Cathode Hosts Improving Anchoring and Reaction Dynamics for Li–S Batteries
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2024-09-12 , DOI: 10.1021/acs.iecr.4c02029 MengMeng Ge 1 , Chunlei Wei 2 , Xiao Tang 1 , Timing Fang 1 , Xiaomin Liu 1, 3
Industrial & Engineering Chemistry Research ( IF 3.8 ) Pub Date : 2024-09-12 , DOI: 10.1021/acs.iecr.4c02029 MengMeng Ge 1 , Chunlei Wei 2 , Xiao Tang 1 , Timing Fang 1 , Xiaomin Liu 1, 3
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Lithium–sulfur batteries have attracted great enthusiasm because of the high specific capacity and energy density, while the application is still limited by the “shuttle effect” of polysulfides and slow reaction dynamics. Here, different MXene-graphene heterostructures were used as sulfur cathode hosts, and the electrochemical performances were studied via first-principles simulation. Compared with a single MXene or graphene component, the MXene side of the heterostructure could more effectively anchor lithium polysulfides and inhibit the shuttle effect. However, more importantly, Ti2CS2-graphene heterostructures could more effectively promote the sulfur reduction reaction during the discharging process and reduce the diffusion barrier of Li+/decomposition barrier of Li2S during the charging process, which is beneficial for improving the sluggish dynamics in Li–S batteries. This work suggests that Ti2CS2-graphene heterostructures could be used as potential cathode hosts and provide theoretical guidelines for the design of cathode hosts for Li–S batteries.
中文翻译：
MXene 和石墨烯异质结构作为阴极主体改善锂硫电池的锚定和反应动力学
锂硫电池因其高比容量和能量密度而引起了人们的极大热情，但其应用仍受到多硫化物的“穿梭效应”和缓慢的反应动力学的限制。在这里，不同的 MXene-石墨烯异质结构被用作硫阴极主体，并通过第一原理模拟研究了电化学性能。与单一MXene或石墨烯组分相比，异质结构的MXene侧可以更有效地锚定多硫化锂并抑制穿梭效应。但更重要的是，Ti 2 CS 2 -石墨烯异质结构可以更有效地促进放电过程中的硫还原反应，并降低充电过程中Li +的扩散势垒/Li 2 S的分解势垒，有利于提高电池的性能。锂硫电池的动力学缓慢。这项工作表明Ti 2 CS 2 -石墨烯异质结构可以用作潜在的阴极主体，并为Li-S电池的阴极主体设计提供理论指导。
更新日期：2024-09-12
中文翻译：
MXene 和石墨烯异质结构作为阴极主体改善锂硫电池的锚定和反应动力学
锂硫电池因其高比容量和能量密度而引起了人们的极大热情，但其应用仍受到多硫化物的“穿梭效应”和缓慢的反应动力学的限制。在这里，不同的 MXene-石墨烯异质结构被用作硫阴极主体，并通过第一原理模拟研究了电化学性能。与单一MXene或石墨烯组分相比，异质结构的MXene侧可以更有效地锚定多硫化锂并抑制穿梭效应。但更重要的是，Ti 2 CS 2 -石墨烯异质结构可以更有效地促进放电过程中的硫还原反应，并降低充电过程中Li +的扩散势垒/Li 2 S的分解势垒，有利于提高电池的性能。锂硫电池的动力学缓慢。这项工作表明Ti 2 CS 2 -石墨烯异质结构可以用作潜在的阴极主体，并为Li-S电池的阴极主体设计提供理论指导。
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