二维四方 Si2Se2 和 SiSe2 纳米片作为碱金属-O2 电池阴极催化剂的理论评估,The Journal of Physical Chemistry C

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二维四方 Si2Se2 和 SiSe2 纳米片作为碱金属-O2 电池阴极催化剂的理论评估
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2023-10-25 , DOI: 10.1021/acs.jpcc.3c04119
Jiaming Wang ₁ , Kun Zhang ₂ , Min Pan ₁ , Zhixiao Liu ₃ , Huiqiu Deng ₄

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非水碱金属（AM）-O ₂电池由于其出色的比容量和能量密度而成为有前途的下一代储能装置。然而，高充放电过电位和缓慢的电化学反应限制了它们的发展。高活性的阴极催化剂可以解决这个问题。基于第一性原理计算，我们从理论上探讨了Si ₂ Se ₂和SiSe ₂纳米片作为潜在阴极电催化剂的应用潜力。提出了不同的电化学还原路径来理解放电过程。例如，对于Li-O ₂电池，电催化剂表面的主要产物是LiO ₂和Li ₂ O _{2 ，而SiSe}₂的充放电过电位小于0.46 V。主要产物是NaO ₂和Na ₂ Na-O ₂电池的催化产物为O _{2 ，充放电过电位小于0.73 V。K-O}₂电池的催化产物只有一种，即KO ₂。_{特别是，Si 2} Se ₂的充放电过电位非常低，K-O ₂电池仅为0.31 V。此外，我们发现Si ₂ Se ₂和SiSe _{2都不会促进副产物Li}₂ CO ₃ /Na ₂ CO ₃的形成，也不会引起二甲亚砜电解质的分解，这表明Si ₂ Se ₂和SiSe ₂可以有效提高AM-O ₂电池的可逆循环寿命。

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Theoretically Evaluating Two-Dimensional Tetragonal Si2Se2 and SiSe2 Nanosheets as Cathode Catalysts for Alkali Metal–O2 Batteries

Nonaqueous alkali metal (AM)–O₂ batteries are promising next-generation energy storage devices due to their outstanding specific capacity and energy density. However, the high charge–discharge overpotential and slow electrochemical reactions limit their development. Highly active cathode catalysts can solve this problem. Based on first-principles calculations, we theoretically explore the application potential of Si₂Se₂ and SiSe₂ nanosheets as potential cathode electrocatalysts. Different electrochemical reduction paths are proposed for understanding the discharge process. For example, for Li–O₂ battery, the main products on the electrocatalyst surface are LiO₂ and Li₂O₂, and the charge/discharge overpotential of SiSe₂ is less than 0.46 V. The main products are NaO₂ and Na₂O₂ for Na–O₂ battery, and the charge/discharge overpotentials are less than 0.73 V. There is only one catalytic product of K–O₂ battery, which is KO₂. Specially, the charge/discharge overpotential of Si₂Se₂ is significantly low, only 0.31 V for K–O₂ battery. In addition, we found that neither Si₂Se₂ nor SiSe₂ promoted the formation of the side product Li₂CO₃/Na₂CO₃ or caused the decomposition of the dimethyl sulfoxide electrolyte, suggesting that Si₂Se₂ and SiSe₂ can effectively improve the reversible cycle life of AM–O₂ batteries.

更新日期：2023-10-25

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