Biphenylene network as sodium ion battery anode material

被引:19
作者
Chen, Xin-Wei [1 ]
Lin, Zheng-Zhe [1 ]
Li, Xi-Mei [1 ]
机构
[1] Xidian Univ, Sch Phys, Xian 710071, Peoples R China
关键词
TOTAL-ENERGY CALCULATIONS; PLANE-WAVE; DISSOCIATIVE ADSORPTION; LITHIUM; GRAPHDIYNE; GRAPHYNE; GRAPHENE; STORAGE; COHP;
D O I
10.1039/d2cp04752g
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
Sodium ion batteries possess several advantages for large-scale energy storage, such as low cost and enhanced safety. However, graphite or other anode materials are not satisfactory because the large radius of Na+ hinders their embedding and removal in the charge and discharge processes. Recently, a biphenylene network (BPN), a two-dimensional (2D) carbon allotrope, has been synthesized. In this paper, we reveal the potential possibility of BPN as a Na storage material. The theoretical results indicate the advantages of BPN as a sodium battery anode. The maximum specific capacity (413 mA h g(-1)) is larger than that of the graphite-Li system (372 mA h g(-1)). With low Na+ diffusion barrier (<0.6 eV) and small volume expansion in the charging process (similar to 26%), BPN presents superiority to the graphite-Na system. Our findings show new insights into Na storage in BPN and provide guidance for the use of a BPN anode in sodium ion batteries.
引用
收藏
页码:4340 / 4348
页数:9
相关论文
共 69 条
[1]  
[Anonymous], 2003, J CHEM PHYS, DOI DOI 10.1063/1.1564060
[2]   Two-dimensional porous graphitic carbon nitride C6N7 monolayer: First-principles calculations [J].
Bafekry, A. ;
Faraji, M. ;
Fadlallah, M. M. ;
Sarsari, I. Abdolhosseini ;
Jappor, H. R. ;
Fazeli, S. ;
Ghergherehchi, M. .
APPLIED PHYSICS LETTERS, 2021, 119 (14)
[3]   Biphenylene monolayer as a two-dimensional nonbenzenoid carbon allotrope: a first-principles study [J].
Bafekry, A. ;
Faraji, M. ;
Fadlallah, M. M. ;
Jappor, H. R. ;
Karbasizadeh, S. ;
Ghergherehchi, M. ;
Gogova, D. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2022, 34 (01)
[4]   Two-dimensional carbon nitride C6N nanosheet with egg-comb-like structure and electronic properties of a semimetal [J].
Bafekry, A. ;
Shahrokhi, M. ;
Shafique, A. ;
Jappor, H. R. ;
Shojaei, F. ;
Feghhi, S. A. H. ;
Ghergherehchi, M. ;
Gogova, D. .
NANOTECHNOLOGY, 2021, 32 (21)
[5]   PROJECTOR AUGMENTED-WAVE METHOD [J].
BLOCHL, PE .
PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979
[6]   Separated and intermixed phases of borophene as anode material for lithium-lon batteries [J].
Boroun, Mohammad ;
Abdolhosseini, Saeed ;
Pourfath, Mandi .
JOURNAL OF PHYSICS D-APPLIED PHYSICS, 2019, 52 (24)
[7]   Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets [J].
Deringer, Volker L. ;
Tchougreeff, Andrei L. ;
Dronskowski, Richard .
JOURNAL OF PHYSICAL CHEMISTRY A, 2011, 115 (21) :5461-5466
[8]   All-Carbon Scaffolds by Rational Design [J].
Diederich, Francois ;
Kivala, Milan .
ADVANCED MATERIALS, 2010, 22 (07) :803-812
[9]   CRYSTAL ORBITAL HAMILTON POPULATIONS (COHP) - ENERGY-RESOLVED VISUALIZATION OF CHEMICAL BONDING IN SOLIDS BASED ON DENSITY-FUNCTIONAL CALCULATIONS [J].
DRONSKOWSKI, R ;
BLOCHL, PE .
JOURNAL OF PHYSICAL CHEMISTRY, 1993, 97 (33) :8617-8624
[10]   Hard carbon anode materials for sodium-ion batteries [J].
El Moctar, Ismaila ;
Ni, Qiao ;
Bai, Ying ;
Wu, Feng ;
Wu, Chuan .
FUNCTIONAL MATERIALS LETTERS, 2018, 11 (06)