Monolayer Fe3GeX2 (X = S, Se, and Te) as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries.
Monolayer Fe3GeX2 (X = S, Se, and Te) as Highly Efficient Electrocatalysts for Lithium-Sulfur Batteries.
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DOI：
10.1021/acsami.0c21136
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发表时间：
2021-03
影响因子：
9.5
通讯作者：
Xiaohan Song;Yuanyuan Qu;Lanling Zhao;Mingwen Zhao
中科院分区：
文献类型：
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作者：
Xiaohan Song;Yuanyuan Qu;Lanling Zhao;Mingwen Zhao
锂硫（Li-S）电池的高能量密度、低成本和环境友好性使其成为有前途的下一代能量存储系统。然而，目前Li-S电池的商业化受到诸如硫物种的低导电性、多硫化物的穿梭效应以及在放电/充电过程中的低转换效率的瓶颈的阻碍。在这里，第一性原理计算的基础上，我们预测，二维磁性Fe 3GeX 2（X = S，Se，和Te）单层是很有希望克服上述问题。Fe 3GeX 2单层具有金属电子结构和与可溶性锂多硫化物的适度结合强度，这有望提高硫物种的整体电导率并锚可溶性锂多硫化物以抑制穿梭效应。值得注意的是，Fe 3GeX 2单分子膜对S还原反应和Li 2S分解反应显示出双功能电催化活性，这提高了放电和充电过程中的转换效率。这一发现可能为高性能锂硫电池的开发开辟了一条途径。
The high energy density, low cost, and environmental friendliness of lithium-sulfur (Li-S) batteries enable them to be promising next-generation energy storage systems. However, the commercialization of Li-S batteries is presently hindered by the bottlenecks, such as the low conductivity of sulfur species, shuttle effect of polysulfides, and poor conversion efficiency in discharging/charging processes. Here, on the basis of first-principles calculations, we predicted that the two-dimensional magnetic Fe3GeX2 (X = S, Se, and Te) monolayers are quite promising to overcome the aforesaid problems. The Fe3GeX2 monolayer has metallic electronic structures and moderate binding strength to the soluble lithium polysulfides, which are expected to improve the overall electric conductivity of sulfur species and anchor the soluble lithium polysulfides to suppress the shuttle effect. Remarkably, Fe3GeX2 monolayers show bifunctional electrocatalytic activity to the S reduction reaction and the Li2S decomposition reaction, which improves the conversion efficiency in discharging and charging processes. This finding may open up an avenue for the development of high-performance Li-S batteries.