scholarly journals 2D Hydrogenated graphene-like borophene as a high capacity anode material for improved Li/Na ion batteries: A first principles study

2018 ◽  
Vol 8 ◽  
pp. 22-28 ◽  
Author(s):  
Meysam Makaremi ◽  
Bohayra Mortazavi ◽  
Chandra Veer Singh
Keyword(s):  
Anode Material ◽  
First Principles ◽  
High Capacity ◽  
First Principles Study ◽  
Hydrogenated Graphene

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.

Boosting the high-capacity with multi-active centers: A first-principles investigation of NiPS3 monolayer as an anode material

2019 ◽  
Vol 495 ◽  
pp. 143534 ◽  
Author(s):  
Zhen Ma ◽  
Fangfang Wang ◽  
Min Dou ◽  
Qingnian Yao ◽  
Fang Wu ◽  
...  
Keyword(s):  
Anode Material ◽  
First Principles ◽  
High Capacity ◽  
Active Centers

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.

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.

scholarly journals Adsorption sensitivity of graphane decorated with B, N, S, and Al towards HCN: a first-principles study

RSC Advances ◽  
2017 ◽  
Vol 7 (69) ◽  
pp. 43521-43530 ◽  
Author(s):  
Qingxiao Zhou ◽  
Weiwei Ju ◽  
Xiangying Su ◽  
Yongliang Yong ◽  
Xiaohong Li ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Adsorption Energy ◽  
Geometric Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
First Principles Study ◽  
Hydrogenated Graphene

The geometric structure, adsorption energy, electronic structure, and magnetic properties of hydrogenated graphene (graphane) with the adsorption of a HCN molecule were investigated by first-principles calculations.

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