First-principles prediction of a two-dimensional vanadium carbide (MXene) as the anode for lithium ion batteries

2020 ◽  
Vol 22 (10) ◽  
pp. 5807-5818 ◽  
Author(s):  
Shirchinnamjil Nyamdelger ◽  
Tumentsereg Ochirkhuyag ◽  
Deleg Sangaa ◽  
Dorj Odkhuu
Keyword(s):  
Lithium Ion Batteries ◽  
First Principles ◽  
Energy Barrier ◽  
Vanadium Carbide ◽  
Lithium Ion ◽  
Structural Defects ◽  
Fast Diffusion ◽  
Two Dimensional

MXene V2C structure provides a specific theoretical capacity as high as 472 mA h g−1 at the Li2V2C stoichiometry and extremely fast diffusion with an energy barrier less than 0.1 eV. These intriguing findings are robust against intrinsic structural defects.

First Principles Calculations on Lithium Diffusion near Surface and in Bulk of Fe-doped LiCoPO4

2021 ◽  
Author(s):  
Kuan-Ching Wu ◽  
Chieh-Ming Hsieh ◽  
Bor Kae Chang
Keyword(s):  
Cathode Material ◽  
Lithium Ion Batteries ◽  
High Voltage ◽  
First Principles ◽  
Energy Barrier ◽  
Lithium Ion ◽  
First Principles Calculations ◽  
Near Surface ◽  
Lithium Diffusion ◽  
Olivine Phosphate

The olivine phosphate LiCoPO4 is a prospective cathode material in high voltage lithium ion batteries. During lithium diffusion, the ions must overcome diffusion energy barrier near the surface and in...

Two-dimensional phosphorus carbide as a promising anode material for lithium-ion batteries

2018 ◽  
Vol 6 (25) ◽  
pp. 12029-12037 ◽  
Author(s):  
Wei Zhang ◽  
Jiuren Yin ◽  
Ping Zhang ◽  
Xianqiong Tang ◽  
Yanhuai Ding
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
First Principles ◽  
Lithium Ion ◽  
Two Dimensional ◽  
First Principles Calculations

Monolayer two-dimensional phosphorus carbide (γ-PC) has been intensively studied as a promising anode material for lithium-ion batteries with first-principles calculations.

Novel high-performance anodic materials for lithium ion batteries: Two-dimensional alloying monolayers Sn-X (X=C, Si, Ge)

2021 ◽  
Author(s):  
Pengfei Zhu ◽  
Yunxiao Zu ◽  
Yue Kuai ◽  
shuli Gao ◽  
Ge Wu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
High Performance ◽  
Density Functional ◽  
Density Functional Theory Method ◽  
Lithium Ion ◽  
Theory Method ◽  
Two Dimensional ◽  
Functional Theory

Lithium-ion batteries (LIBs) have always been the focus of energy storage. Here, first-principles density functional theory method was used to explore the possibility of using stanene derived structure as LIBs...

Two-dimensional VS2 monolayers as potential anode materials for lithium-ion batteries and beyond: first-principles calculations

2017 ◽  
Vol 5 (40) ◽  
pp. 21370-21377 ◽  
Author(s):  
Dashuai Wang ◽  
Yanhui Liu ◽  
Xing Meng ◽  
Yingjin Wei ◽  
Yingying Zhao ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Lithium Ion Batteries ◽  
First Principles ◽  
Anode Materials ◽  
Lithium Ion ◽  
Two Dimensional ◽  
First Principles Calculations

VS2 monolayers exhibit promising electrochemical properties for Li-, K-, and Mg-ion batteries.

First-principles study of borophene/phosphorene heterojunction as anode material for lithium-ion batteries

2021 ◽  
Author(s):  
Zhifang Yang ◽  
Wenliang li ◽  
Jingping Zhang
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
First Principles ◽  
Energy Barrier ◽  
Anode Materials ◽  
High Capacity ◽  
Lithium Ion ◽  
Li Ion Batteries ◽  
Li Ion ◽  
The Individual

Abstract It is urgent to explore high-capacity and efficient anode materials for rechargeable lithium-ion batteries (LIB). For borophene and phosphorene, two configurations are considered to form a heterojunction: twist angles of 0º (I) and 90º (II). There is a less degree of mismatch and larger formation energy in the formation of a B/P heterojunction, implying that borophene and phosphorene form the stable heterojunction. The heterojunctions of these two configurations demonstrate good conductivity, and the electrons near the Fermi level are mainly provided by borophene. Very importantly, the low energy barrier for interlayer migration of Li is observed in configuration I (0.14eV) and II (0.06 eV), and the migration of Li on the borophene and phosphorene side of the heterojunction still maintains its original energy barrier in bare monolayer. Moreover, the two configurations show the theoretical capacity as high as 738.69 and 721.86 mA h g-1, respectively, which is comparable to bare phosphorene. Furthermore, compared with bare phosphorene, the average voltage is greatly reduced after the formation of heterojunction. Hence, the overall electrochemical properties of the B/P heterojunction have been enhanced by combining the advantages of the individual phosphorene and borophene monolayers, which guarantees the B/P heterojunction as a good candidate for the anode material used in Li-ion batteries.

Enhanced performance of Mo2P monolayer as lithium-ion battery anode materials by carbon and nitrogen doping: a first principles study

2021 ◽  
Vol 23 (6) ◽  
pp. 4030-4038
Author(s):  
Xinghui Liu ◽  
Shiru Lin ◽  
Jian Gao ◽  
Hu Shi ◽  
Seong-Gon Kim ◽  
...  
Keyword(s):  
Lithium Ion Battery ◽  
First Principles ◽  
Energy Barrier ◽  
Anode Materials ◽  
Nitrogen Doping ◽  
High Capacity ◽  
Lithium Ion ◽  
Carbon And Nitrogen ◽  
Nitrogen Doped ◽  
Battery Anode

Simple carbon (nitrogen) doped Mo2P as promoting lithium-ion battery anode materials with extremely low energy barrier and high capacity.

Two-dimensional hybrid nanosheets of few layered MoSe2 on reduced graphene oxide as anodes for long-cycle-life lithium-ion batteries

2016 ◽  
Vol 4 (40) ◽  
pp. 15302-15308 ◽  
Author(s):  
Zhigao Luo ◽  
Jiang Zhou ◽  
Lirong Wang ◽  
Guozhao Fang ◽  
Anqiang Pan ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Electrochemical Performance ◽  
Lithium Ion Batteries ◽  
Reduced Graphene Oxide ◽  
Lithium Ion ◽  
Cycle Life ◽  
Two Dimensional ◽  
Long Cycle Life ◽  
Excellent Electrochemical Performance ◽  
Reduced Graphene

We report the synthesis of a novel 2D hybrid nanosheet constructed by few layered MoSe2 grown on reduced graphene oxide (rGO), which exhibits excellent electrochemical performance as anodes for lithium ion batteries.

scholarly journals Pursuing two-dimensional nanomaterials for flexible lithium-ion batteries

Nano Today ◽  
2016 ◽  
Vol 11 (1) ◽  
pp. 82-97 ◽  
Author(s):  
Bin Liu ◽  
Ji-Guang Zhang ◽  
Guozhen Shen
Keyword(s):  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Two Dimensional
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