<br>蜂窝状-Kagome 晶格中的二维 TOD-石墨烯：钾离子电池的高性能负极材料,The Journal of Physical Chemistry C

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蜂窝状-Kagome 晶格中的二维 TOD-石墨烯：钾离子电池的高性能负极材料
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2024-06-04 , DOI: 10.1021/acs.jpcc.4c00957
Tao Yang _{1,

2} , Guo-Qiang Wang _{1,

2} , Ya-Qun Dai _{1,

2} , Xiao-Hong Zheng ₃ , Xiao-Juan Ye ₂ , Chun-Sheng Liu ₁

Affiliation

原始石墨烯中巨大的离域π电子系统是一把双刃剑。即，它产生高电导率，但导致化学惰性。因此，石墨烯由于其离子吸附能力较差，不能直接用作碱金属离子电池的负极。我们提出了一种具有组合 kagome-蜂窝晶格的二维碳同素异形体（称为 TOD-石墨烯）。 TOD-石墨烯强大的能量、动力学、热力学和机械稳定性表明了合成的可行性。 kagome拓扑的引入可以破坏π键网络，从而增强表面反应性。其固有的金属性和卓越的表面活性使TOD-石墨烯成为高性能钾离子电池（PIB）的有前途的阳极材料。 TOD-石墨烯单层具有能量密度高（理论比容量为1115.8 mA h g ^–1 ）、倍率性能好（扩散势垒为0.36 eV）、输出电压低（平均开路电压为0.52V）。在电解质存在下，K吸附和扩散能力明显增强。此外，双层TOD-石墨烯显着影响K的吸附强度和迁移率。这些发现表明TOD-石墨烯是PIB的优异阳极材料。

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Two-Dimensional TOD-Graphene in a Honeycomb–Kagome Lattice: A High-Performance Anode Material for Potassium-Ion Batteries

The giant delocalized π-electron system in pristine graphene is a double-edged sword; i.e., it gives rise to high electrical conductivity but results in chemical inertness. Therefore, graphene cannot be directly used as an anode for alkali metal-ion batteries due to its poor ion adsorption capacity. We propose a two-dimensional carbon allotrope (named TOD-graphene) with a combined kagome–honeycomb lattice. The robust energetic, dynamic, thermodynamic, and mechanical stabilities of TOD-graphene indicate the feasibility of the synthesis. The introduction of the kagome topology can disrupt the π-bonding network, thereby enhancing the surface reactivity. Its inherent metallicity and remarkable surface activity render TOD-graphene a promising anode material for high-performance potassium-ion batteries (PIBs). The TOD-graphene monolayer is characterized by high energy density (theoretical specific capacity of 1115.8 mA h g^–1), good rate performance (diffusion barrier of 0.36 eV), and low output voltage (average open-circuit voltage of 0.52 V). In the presence of electrolytes, there is an apparent enhancement of K adsorption and diffusion capabilities. Moreover, bilayer TOD-graphene significantly affects both the adsorption strength and the mobility of K. These findings demonstrate that TOD-graphene is an excellent anode material for PIBs.

更新日期：2024-06-04

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