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.

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.

Oxygen-substituted borophene as a potential anode material for Li/Na-ion batteries: a first principles study

2021 ◽  
Vol 23 (15) ◽  
pp. 9270-9279
Author(s):  
Yao Wu ◽  
Bicheng Zhang ◽  
Jianhua Hou
Keyword(s):  
Anode Material ◽  
First Principles ◽  
Storage Capacity ◽  
Specific Capacity ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion ◽  
Theoretical Specific Capacity

After the first layer of Li atoms are adsorbed fully, the system of Li atoms adsorbed by h-B3O still remained stable. And a large theoretical specific capacity (1161 mA h g−1) ensures a good storage capacity of Li-ion batteries.

scholarly journals Novel structural phases and the properties of LaX (X = P, As) under high pressure: first-principles study

RSC Advances ◽  
2021 ◽  
Vol 11 (5) ◽  
pp. 3058-3070
Author(s):  
Yu Zhou ◽  
Lan-Ting Shi ◽  
A-Kun Liang ◽  
Zhao-Yi Zeng ◽  
Xiang-Rong Chen ◽  
...  
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Thermodynamic Properties ◽  
First Principles ◽  
Electronic Structures ◽  
Pressure Range ◽  
Mechanical Stability ◽  
First Principles Study

The structures, phase transition, mechanical stability, electronic structures, and thermodynamic properties of lanthanide phosphates (LaP and LaAs) are studied in the pressure range of 0 to 100 GPa by first principles.

A low cost and nontoxic absorber for intermediate band solar cell based on P-doped Cu2SiS3: A first-principles study

2021 ◽  
Vol 718 ◽  
pp. 138473
Author(s):  
Yang Xue ◽  
Lijie Ding ◽  
Wentong Zhou ◽  
Wei Kuang ◽  
Hua Ning ◽  
...  
Keyword(s):  
Solar Cell ◽  
First Principles ◽  
Low Cost ◽  
Intermediate Band ◽  
Intermediate Band Solar Cell ◽  
First Principles Study

Li intercalation mechanisms in CaTi5O11, a bronze-B derived compound

2016 ◽  
Vol 18 (47) ◽  
pp. 32042-32049 ◽  
Author(s):  
Donghee Chang ◽  
Anton Van der Ven
Keyword(s):  
Electrochemical Properties ◽  
Anode Material ◽  
First Principles ◽  
Li Ion Batteries ◽  
First Principles Study ◽  
Li Ion

A first-principles study was performed to elucidate the electrochemical properties of CaTi5O11, a recently discovered compound that is a crystallographic variant of TiO2(B) and that shows promise as an anode material for Li-ion batteries.

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.

Sign in / Sign up

Export Citation Format

Share Document