Two-Dimensional Biphenylene-Based Carbon Allotrope Family with High Potassium Storage Ability

被引:12
作者
Jiang, Jiaxin [1 ,2 ]
Chen, Yu [1 ,2 ]
Guo, Hongyan [1 ,2 ]
Wu, Xiaojun [3 ]
Lu, Ning [1 ,2 ]
Zhuo, Zhiwen [1 ,2 ]
机构
[1] Anhui Normal Univ, Anhui Prov Key Lab Optoelect Mat Sci & Technol, Key Lab Funct Mol Solids, Minist Educ, Wuhu 241000, Anhui, Peoples R China
[2] Anhui Normal Univ, Dept Phys, Wuhu 241000, Anhui, Peoples R China
[3] Univ Sci & Technol China, Sch Chem & Mat Sci, Hefei 230026, Anhui, Peoples R China
基金
中国国家自然科学基金;
关键词
TOTAL-ENERGY CALCULATIONS; GRAPHENE ALLOTROPE; RATIONAL DESIGN; ANODE MATERIAL; MONOLAYER; NETWORK; PERFORMANCE; SHEET;
D O I
10.1021/acs.jpclett.3c02396
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The development of new carbon materials with novel properties and excellent applications is essential and urgent in many fields, such as potassium-ion batteries (PIBs). In this study, a family of 30 two-dimensional biphenylene carbon allotropes (2D-BCAs) have been systematically extended in theory. The energies of these allotropes are slightly higher than that of graphene, which can be well described by a quantitative energy equation. The 2D-BCAs show high synthesizability consistent with the experimental biphenylene network via "HF-zipping" reactions. The 2D-BCAs are metallic or semimetallic. Six representative 2D-BCAs exhibit good lattice dynamical and thermal stability, excellent anisotropic mechanical properties, and ORR catalytic activity. Moreover, the selected 2D-BCAs demonstrate ultrahigh theoretical potassium-storage capacities of 1116-1489 mAh<middle dot>g(-1), low migration barriers of 0.03-0.22 eV, and low open-circuit voltages of 1.10-0.02 V. The remarkable properties render 2D-BCAs as promising anode materials in PIBs, electrocatalysts, and conductors in electronics and iontronics.
引用
收藏
页码:9655 / 9664
页数:10
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