石墨烯
材料科学
电解质
氧化物
阳极
碳纤维
润湿
化学物理
扩散阻挡层
化学工程
纳米技术
复合材料
化学
物理化学
图层(电子)
电极
复合数
工程类
冶金
作者
Q. Wu,Tian-Le Zhao,Xiao-Juan Ye,He Lin,Xiaohong Zheng,Ran Jia,Chun-Sheng Liu
摘要
Although graphene has excellent electrical and mechanical properties, the giant delocalized π-electron system makes it chemically inert. Here, we propose an idea to design two-dimensional (2D) carbon allotropes via incorporating multiple rings in sp2-hybridized carbon networks, which can break the π-bonding network and enhance the surface reactivity. By assembling molecule of cyclobut(a)acenaphthylene, we predict a monolayer 2D carbon material, named as R12-graphene, which is composed of quadrilateral, pentagonal, hexagonal, and dodecagonal carbon rings. It shows great stability in energetic, dynamic, thermodynamic, and mechanical aspects. It exhibits high-performance as an anode material for potassium-ion batteries (PIBs), including an intrinsic metallic behavior, a high theoretical capacity (632 mA h g−1), a low K diffusion barrier (0.33 eV), and a low average open-circuit voltage (0.5 V). The presence of electrolytes can provide better K ion adsorption and diffusion capability compared to that in vacuum. Furthermore, R12-graphene has excellent wettability toward some commonly used electrolytes, which is beneficial for improving the charge/discharge rate for PIBs.
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