(Invited) Recent Density Functional Theory Investigations in Electrode Materials for Rechargeable Batteries

2016 ◽  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Electrode Materials ◽  
Rechargeable Batteries ◽  
Functional Theory

scholarly journals Application of DFT-based machine learning for developing molecular electrode materials in Li-ion batteries

RSC Advances ◽  
2018 ◽  
Vol 8 (69) ◽  
pp. 39414-39420 ◽  
Author(s):  
Omar Allam ◽  
Byung Woo Cho ◽  
Ki Chul Kim ◽  
Seung Soon Jang
Keyword(s):  
Machine Learning ◽  
Density Functional Theory ◽  
High Throughput Screening ◽  
Density Functional ◽  
Electrode Materials ◽  
Screening Method ◽  
Li Ion Batteries ◽  
Functional Theory ◽  
Learning Framework ◽  
Li Ion

In this study, we utilize a density functional theory-machine learning framework to develop a high-throughput screening method for designing new molecular electrode materials.

scholarly journals Metallic VO2 monolayer as an anode material for Li, Na, K, Mg or Ca ion storage: a first-principle study

RSC Advances ◽  
2018 ◽  
Vol 8 (20) ◽  
pp. 10848-10854 ◽  
Author(s):  
Yusheng Wang ◽  
Nahong Song ◽  
Xiaoyan Song ◽  
Tianjie Zhang ◽  
Qiaoli Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Anode Material ◽  
Density Functional ◽  
Electrode Materials ◽  
First Principle ◽  
Functional Theory ◽  
Ion Storage

Using density functional theory (DFT), we assess the suitability of monolayer VO2 as promising electrode materials for Li, Na, K, Mg and Ca ion batteries.

A theoretical study on the intercalation and diffusion of AlF3 in graphite: its application in rechargeable batteries

2021 ◽  
Vol 23 (35) ◽  
pp. 19579-19589
Author(s):  
Sindy J. Rodríguez ◽  
Adriana E. Candia ◽  
Mario C. G. Passeggi ◽  
Eduardo A. Albanesi ◽  
Gustavo D. Ruano
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Theoretical Study ◽  
Rechargeable Batteries ◽  
Aluminum Fluoride ◽  
First Principles Calculations ◽  
Functional Theory ◽  
And Diffusion

Using first-principles calculations based on density functional theory (DFT), we study the aluminum fluoride (AlF3) intercalation in graphite as a new possibility to use this molecule in rechargeable batteries, and understand its role when used as a component of the solvent.

Thermodynamic and redox properties of graphene oxides for lithium-ion battery applications: a first principles density functional theory modeling approach

2016 ◽  
Vol 18 (30) ◽  
pp. 20600-20606 ◽  
Author(s):  
Sunghee Kim ◽  
Ki Chul Kim ◽  
Seung Woo Lee ◽  
Seung Soon Jang
Keyword(s):  
Density Functional Theory ◽  
Lithium Ion Battery ◽  
Thermodynamic Stability ◽  
First Principles ◽  
Density Functional ◽  
Electrode Materials ◽  
Lithium Ion ◽  
Redox Properties ◽  
Graphene Oxides ◽  
Functional Theory

Understanding the thermodynamic stability and redox properties of oxygen functional groups on graphene is critical to systematically design stable graphene-based positive electrode materials with high potential for lithium-ion battery applications.

Designing strategies to tune reduction potential of organic molecules for sustainable high capacity battery application

2017 ◽  
Vol 5 (9) ◽  
pp. 4430-4454 ◽  
Author(s):  
Rafael B. Araujo ◽  
Amitava Banerjee ◽  
Puspamitra Panigrahi ◽  
Li Yang ◽  
Maria Strømme ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Organic Molecules ◽  
Reduction Potential ◽  
High Capacity ◽  
Rechargeable Batteries ◽  
Formal Potential ◽  
Functional Theory ◽  
Organic Electrode ◽  
Battery Application

The framework of density functional theory has been applied to predict the formal potential of 137 molecules and identify promising candidates for the application as the organic electrode of rechargeable batteries.

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