First principles study of two-dimensional penta-germagraphene as good anode material for potassium ion batteries

被引:0
作者
Wang, Hewen [1 ]
Luo, Wenwei [2 ]
Wu, Musheng [2 ]
Ouyang, Chuying [2 ]
机构
[1] Huanggang Normal Univ, Coll Chem & Chem Engn, Hubei Key Lab Proc & Applicat Catalyt Mat, Huanggang 438000, Peoples R China
[2] Jiangxi Normal Univ, Dept Phys, Lab Computat Mat Phys, Nanchang 330022, Peoples R China
关键词
Anode; Penta-gremagraphene; First principles; Potassium-ion batteries; GRAPHENE; MONOLAYER; CAPACITY; LI; PERFORMANCE; CHALLENGES; MAGNESIUM; POINTS; ISSUES;
D O I
10.1016/j.ssi.2024.116605
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
Due to plenty of potassium in the Earth's crust, potentially high energy density, high conductivity and fast ionic diffusion, potassium ion batteries (PIBs) are expected as promising and competitive alternatives to lithium-ion batteries (LIBs). However, in order to obtain high-performance potassium ion batteries, it is crucial to find suitable anode materials. Herein, from first principles methods based on DFT, we have investigated the possibility of a new two-dimensional material, penta-germagraphene (denoted as P-Ge2C4) obtained by doping Ge atoms in penta-graphene, as anode materials for PIBs. The theoretical specific capacity is 554.8 mA h g-1. The intercalation potentials between 0.1 and 0.65 V are suitable for use in batteries. The metallic electronic structures of P-Ge2C4 adsorbed K-ions and relatively small of diffusion energy barriers ensure good rate performance. The results show that two-Dimensional P-Ge2C4 can be applied as an anode material for PIBs with good performance.
引用
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页数:7
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共 57 条
[21]   A fast and robust algorithm for Bader decomposition of charge density [J].
Henkelman, Graeme ;
Arnaldsson, Andri ;
Jonsson, Hannes .
COMPUTATIONAL MATERIALS SCIENCE, 2006, 36 (03) :354-360
[22]   Germagraphene as a promising anode material for lithium-ion batteries predicted from first-principles calculations [J].
Hu, Junping ;
Ouyang, Chuying ;
Yang, Shengyuan A. ;
Yang, Hui Ying .
NANOSCALE HORIZONS, 2019, 4 (02) :457-463
[23]   Investigations on Nb2C monolayer as promising anode material for Li or non-Li ion batteries from first-principles calculations [J].
Hu, Junping ;
Xu, Bo ;
Ouyang, Chuying ;
Zhang, Ying ;
Yang, Shengyuan A. .
RSC ADVANCES, 2016, 6 (33) :27467-27474
[24]   Cathode materials for magnesium and magnesium-ion based batteries [J].
Huie, Matthew M. ;
Bock, David C. ;
Takeuchi, Esther S. ;
Marschilok, Amy C. ;
Takeuchi, Kenneth J. .
COORDINATION CHEMISTRY REVIEWS, 2015, 287 :15-27
[25]   Advancement of technology towards developing Na-ion batteries [J].
Jamesh, Mohammed Ibrahim ;
Prakash, A. S. .
JOURNAL OF POWER SOURCES, 2018, 378 :268-300
[26]   Penta carbides: Two-dimensional group-IV semiconductors containing C2 dimers for nanoelectronics and photocatalytic water splitting [J].
Kilic, Mehmet Emin ;
Lee, Kwang-Ryeol .
PHYSICAL REVIEW MATERIALS, 2021, 5 (06)
[27]   Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set [J].
Kresse, G ;
Furthmuller, J .
PHYSICAL REVIEW B, 1996, 54 (16) :11169-11186
[28]   From ultrasoft pseudopotentials to the projector augmented-wave method [J].
Kresse, G ;
Joubert, D .
PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775
[29]   One- and two-dimensional penta-graphene-like structures [J].
Laranjeira, Jose A. S. ;
Martins, Nicolas F. ;
Azevedo, Sergio A. ;
Fabris, Guilherme S. L. ;
Sambrano, Julio R. .
MATERIALS TODAY COMMUNICATIONS, 2023, 35
[30]   Cobalt(II) dicarboxylate-based metal-organic framework for long-cycling and high-rate potassium-ion battery anode [J].
Li, Chao ;
Hu, Xiaoshi ;
Hu, Bingwen .
ELECTROCHIMICA ACTA, 2017, 253 :439-444