Bi-C monolayer as a promising 2D anode material for Li, Na, and K-ion batteries

Ghani, Awais1; Ahmed, Shehzad2; Murtaza, Adil1; Muhammad, Imran3,4; Rehman, Wasif ur5; Zhou, Chao1; Zuo, Wen Liang1; Yang, Sen1

2023

10.1039/d2cp04712h

PHYSICAL CHEMISTRY CHEMICAL PHYSICS   影响因子和分区

1463-9076

1463-9084

Electrode materials with high electrochemical efficiency are required for battery technology that can be used to store renewable energy. Bismuth (Bi) has shown great potential as an electrode material for metal ion batteries due to its large volumetric capacity and reasonable operating potential. However, the cycling performance deteriorates due to the drastic volume changes that occur during alloying and dealloying. Herein, we design a 2D Bi-C metal sheet using density functional theory and investigate the feasibility of this nanosheet for alkali metal ion batteries. The predicted metallic Bi-C monolayer (ML) are highly stable and show sound electrode performance. Moreover, alkali metal atoms exhibit high diffusivities on both sides (Bi and C sides) with low energy barriers of 0.252/0.201, 0.217/0.169, and 0.179/0.136 eV for Li, Na, and K ions, respectively. Furthermore, the Bi-C ML shows high theoretical storage capacities of (485 mA h g(-1)) for Li and Na and (364 mA h g(-1)) for K and low open-circuit voltage of 0.12, 0.24, and 0.32 V for Li, Na, and K ions, respectively. These exciting findings show that the predicted Bi-C ML can be used as an anode material for Li-, Na- and K-ion batteries.

SCI ; EI

英语

其他

Ministry of Science and Technology China[QN2022170004L] ; National Natural Science Foundation of China["51850410517","51701149","51801145"]

Chemistry ; Physics

Chemistry, Physical ; Physics, Atomic, Molecular & Chemical

WOS:000920635400001

ROYAL SOC CHEMISTRY

20230613551250

Anodes ; Density functional theory ; Electrochemical electrodes ; Monolayers ; Open circuit voltage ; Sheet metal ; Sodium-ion batteries

Metallurgy:531.1 ; Secondary Batteries:702.1.2 ; Electron Tubes:714.1 ; Probability Theory:922.1 ; Atomic and Molecular Physics:931.3 ; Quantum Theory; Quantum Mechanics:931.4

CHEMISTRY

Web of Science

1.Xi An Jiao Tong Univ, Sch Phys, MOE Key Lab Nonequilibrium Synth & Modulat Condens, Key Lab Adv Funct Mat & Mesoscop Phys Shaanxi Prov, Xian 710049, Shaanxi, Peoples R China
2.Shenzhen Univ, Coll Phys & Optoelect Engn, Shenzhen 518060, Guangdong, Peoples R China
3.Southern Univ Sci & Technol, Dept Chem, Shenzhen 518055, Guangdong, Peoples R China
4.Southern Univ Sci & Technol, Guangdong Prov Key Lab Catalyt Chem, Shenzhen 518055, Guangdong, Peoples R China
5.Xi An Jiao Tong Univ, Sch Energy & Power Engn, MOE Key Lab Thermo Fluid Sci & Engn, Xian, Shaanxi, Peoples R China

Ghani, Awais,Ahmed, Shehzad,Murtaza, Adil,et al. Bi-C monolayer as a promising 2D anode material for Li, Na, and K-ion batteries[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2023,25(6):4980-4986.

Ghani, Awais.,Ahmed, Shehzad.,Murtaza, Adil.,Muhammad, Imran.,Rehman, Wasif ur.,...&Yang, Sen.(2023).Bi-C monolayer as a promising 2D anode material for Li, Na, and K-ion batteries.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,25(6),4980-4986.

Ghani, Awais,et al."Bi-C monolayer as a promising 2D anode material for Li, Na, and K-ion batteries".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 25.6(2023):4980-4986.