Development of Divide‐and‐Conquer Density‐Functional Tight‐Binding Method for Theoretical Research on Li‐Ion Battery

2018 ◽  
Vol 19 (4) ◽  
pp. 746-757 ◽  
Author(s):  
Chien‐Pin Chou ◽  
Aditya Wibawa Sakti ◽  
Yoshifumi Nishimura ◽  
Hiromi Nakai
Keyword(s):  
Density Functional ◽  
Tight Binding ◽  
Divide And Conquer ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Tight Binding Method ◽  
Li Ion

scholarly journals Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage

Materials ◽  
2019 ◽  
Vol 12 (16) ◽  
pp. 2599 ◽  
Author(s):  
Zhao Qian ◽  
Hongni Zhang ◽  
Guanzhong Jiang ◽  
Yanwen Bai ◽  
Yingying Ren ◽  
...  
Keyword(s):  
Volume Change ◽  
Density Functional ◽  
Electrode Materials ◽  
Specific Capacity ◽  
Theoretical Research ◽  
Li Ion Battery ◽  
Lithium Storage ◽  
Pure System ◽  
Li Ion ◽  
Conversion Electrode

In this work, we have explored the potential applications of pure and various doped Mg(AlH4)2 as Li-ion battery conversion electrode materials using density functional theory (DFT) calculations. Through the comparisons of the electrochemical specific capacity, the volume change, the average voltage, and the electronic bandgap, the Li-doped material is found to have a smaller bandgap and lower average voltage than the pure system. The theoretical specific capacity of the Li-doped material is 2547.64 mAhg−1 with a volume change of 3.76% involving the electrode conversion reaction. The underlying reason for property improvement has been analyzed by calculating the electronic structures. The strong hybridization between Lis-state with H s-state influences the performance of the doped material. This theoretical research is proposed to help the design and modification of better light-metal hydride materials for Li-ion battery conversion electrode applications.

scholarly journals Hydration Dependent Band Gap Tunability of Self-Assembled Phenylalanine-Tryptophan Nanotubes

2020 ◽  
Author(s):  
Hugo Souza ◽  
Antonio Chaves Neto ◽  
Francisco Sousa ◽  
Rodrigo Amorim ◽  
Alexandre Reily Rocha ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Band Gap ◽  
Electronic Properties ◽  
Building Block ◽  
Density Functional ◽  
Tight Binding ◽  
Water Molecules ◽  
Confined Water ◽  
Functional Theory ◽  
Tight Binding Method

In this work, we investigate the effects of building block separation of Phenylalanine-Tryptophan nanotube induced by the confined water molecules on the electronic properties using density-functional theory based tight-binding method. <div><br></div>

Sign in / Sign up

Export Citation Format

Share Document