A First-Principles Study of MBene as Anode Material for Mg-Ion Battery

2020 ◽  
Vol 17 (4) ◽  
Author(s):  
Runqing Li ◽  
Yufei Liu ◽  
Huiqiu Deng ◽  
Chuying Yu ◽  
Zhixiao Liu
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Anode Materials ◽  
Open Circuit Potential ◽  
Storage Capacity ◽  
Open Circuit ◽  
Magnesium Ion ◽  
Diffusion Kinetics ◽  
Metal Borides ◽  
Simulation Results

Abstract Developing novel nanostructured anode materials for Mg storage plays an important role in improving the performance of magnesium-ion (Mg-ion) batteries. Two-dimensional (2D) metal borides (MBenes) are evaluated as potential anode materials in the present study. Simulation results demonstrate that Cr2B2 is a competitive anode material, which can deliver a maximum theoretical capacity of 853.4 mAh/g with an average open-circuit potential of 0.53 eV versus Mg2+/Mg. In addition, Cr2B2 as anode also can exhibit superior diffusion kinetics due to a low energy barrier of 0.38 eV. Comparing with Cr2B2, Mo2B2 exhibits less but still high Mg storage capacity, with a maximum capacity of 502.1 mAh/g. In addition, Mg diffusion barrier on Mo2B2 is 0.84 eV and the average open-circuit potential is 0.67 V versus Mg2+/Mg, both of which are still comparable to the reported anode materials for Mg-ion batteries.

First principles study of a SnS2/graphene heterostructure: a promising anode material for rechargeable Na ion batteries

2016 ◽  
Vol 4 (37) ◽  
pp. 14316-14323 ◽  
Author(s):  
Abdus Samad ◽  
Mohammad Noor-A-Alam ◽  
Young-Han Shin
Keyword(s):  
Ionic Conductivity ◽  
Anode Material ◽  
First Principles ◽  
Storage Capacity ◽  
Mechanical Stability ◽  
Low Cost ◽  
High Potential ◽  
First Principles Study

The low cost, high Na storage capacity, high electronic and ionic conductivity, nontoxic nature, and enhanced mechanical stability of the SnS2/graphene heterostructure show the high potential of this material as a commercial anode material for Na ion batteries.

scholarly journals Mo2C as a high capacity anode material: a first-principles study

2016 ◽  
Vol 4 (16) ◽  
pp. 6029-6035 ◽  
Author(s):  
Deniz Çakır ◽  
Cem Sevik ◽  
Oğuz Gülseren ◽  
Francois M. Peeters
Keyword(s):  
Electrical Conductivity ◽  
Anode Material ◽  
First Principles ◽  
Open Circuit Voltage ◽  
High Capacity ◽  
Open Circuit ◽  
Ion Diffusion ◽  
First Principles Study ◽  
Fast Ion

Its good electrical conductivity, fast ion diffusion, good average open-circuit voltage and theoretical capacity suggest that the Mo2C monolayer can be utilized as a promising anode material.

Template-free formation of one-dimensional mesoporous ZnMn2O4 tube-in-tube nanofibers towards Lithium-ion batteries as anode materials

CrystEngComm ◽  
2021 ◽  
Author(s):  
Jinxuan Wei ◽  
Senyang Xu ◽  
Zhaolin Tan ◽  
Linrui Hou ◽  
Changzhou Yuan
Keyword(s):  
Lithium Ion Batteries ◽  
Anode Material ◽  
Anode Materials ◽  
Storage Capacity ◽  
Lithium Ion ◽  
Oxidation Potential ◽  
Practical Application ◽  
Lithium Storage ◽  
One Dimensional ◽  
Template Free

Spinel ZnMn2O4 with high theoretical lithium storage capacity and appropriate oxidation potential has been regarded as a promising anode material for lithium-ion batteries (LIBs). However, its practical application is always...

Planar NiC3 as a reversible anode material with high storage capacity for lithium-ion and sodium-ion batteries

2019 ◽  
Vol 7 (21) ◽  
pp. 13356-13363 ◽  
Author(s):  
Changyan Zhu ◽  
Xin Qu ◽  
Min Zhang ◽  
Jianyun Wang ◽  
Quan Li ◽  
...  
Keyword(s):  
Anode Material ◽  
Open Circuit Voltage ◽  
Storage Capacity ◽  
2D Materials ◽  
Lithium Ion ◽  
Open Circuit ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
High Storage Capacity ◽  
High Storage

The storage capacity for Li and Na on the entirely NiC3 monolayer reaches the highest value of 1698 mA h g−1 among the reported 2D materials. Meanwhile, fast charge/discharge capability and low open-circuit voltage also demonstrate that the entire NiC3 monolayer is a desirable anode material for LIBs and SIBs.

A promising anode material for sodium-ion battery with high capacity and high diffusion ability: graphyne and graphdiyne

RSC Advances ◽  
2016 ◽  
Vol 6 (30) ◽  
pp. 25594-25600 ◽  
Author(s):  
Zhenming Xu ◽  
Xiaojun Lv ◽  
Jie Li ◽  
Jiangan Chen ◽  
Qingsheng Liu
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Storage Capacity ◽  
High Capacity ◽  
Hollow Structure ◽  
Sodium Ion ◽  
Sodium Ion Battery ◽  
First Principles Calculations ◽  
High Diffusion

First-principles calculations indicate that a novel atomic hollow structure of graphyne and graphdiyne made up of sp- and sp2-hybridized carbon atoms reinforces not only the Na storage capacity but also the Na diffusion.

Two-dimensional tetragonal transition-metal carbide anodes for non-lithium-ion batteries

2020 ◽  
Vol 22 (24) ◽  
pp. 13680-13688
Author(s):  
Changcheng Ke ◽  
Dong Fan ◽  
Chengke Chen ◽  
Xiao Li ◽  
Meiyan Jiang ◽  
...  
Keyword(s):  
Anode Materials ◽  
Open Circuit Voltage ◽  
Storage Capacity ◽  
Lithium Ion ◽  
Open Circuit ◽  
Transition Metal Carbide ◽  
Metal Carbide ◽  
High Storage Capacity ◽  
High Storage ◽  
Battery Anode

Our results show that tetr-MCs are promising anode materials for non-lithium ion battery anode materials with excellent electrical conductivity, suitable open circuit voltage (0.05∼0.77 V), and high storage capacity (up to 1450 mA h g−1).

Defective phosphorene as an anode material for high-performance Li-, Na-, and K-ion batteries: a first-principles study

Nanoscale ◽  
2020 ◽  
Vol 12 (39) ◽  
pp. 20364-20373
Author(s):  
Seyyed Mahdi Atashzar ◽  
Soheila Javadian ◽  
Hussein Gharibi ◽  
Zahra Rezaei
Keyword(s):  
Anode Material ◽  
First Principles ◽  
High Performance ◽  
Alkali Metals ◽  
Storage Capacity ◽  
First Principles Study ◽  
And Storage

Enhancement of the adsorption, diffusion, and storage capacity of alkali metals (Li, Na, and K) in a defective phosphorene monolayer.

Influences of Environment-Friendly Additives on Electrochemical Properties of Aluminum Anode Materials in 4 Mol/L KOH Solution

2013 ◽  
Vol 395-396 ◽  
pp. 47-50
Author(s):  
Zu Xiao Yu ◽  
Shi Xiong Hao ◽  
Qing Shan Fu
Keyword(s):  
Corrosion Rate ◽  
Anode Materials ◽  
Open Circuit Potential ◽  
Corrosion Current ◽  
Open Circuit ◽  
Environment Friendly ◽  
Electrochemical Behaviors ◽  
Aluminum Anode ◽  
Hydrogen Segregation ◽  
Activation Property

To increase active property of aluminum anode material and decrease its corrosion rate, the effect of urotropine ((CH2)6N4) and saturated Ca (OH)2 environment-friendly additives on electrochemical behaviors of aluminum anode (99.999%) has been investigated by adding urotropine and saturated Ca (OH)2 into 4 mol/L KOH solution. The results show that additive urotropine ((CH2)6N4) can decrease the hydrogen-segregation and can increase activation property of aluminum anode greatly. With 1.0 % (w) of urotropine ((CH2)6N4) and saturated Ca (OH)2 addition in 4mol/L KOH solution, the corrosion current of aluminum anode becomes to minimum; its corrosion-inhibition ratio gets high to 87.3%. At the-1.20 V potential the current density of aluminum anode reaches to 37.7 mA.cm-2; the open circuit potential (Eocp) moves negatively and greatly to-1.815 V.

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.

Sign in / Sign up

Export Citation Format

Share Document