Diffusion mechanism of Na ion–polaron complex in potential cathode materials NaVOPO4 and VOPO4 for rechargeable sodium-ion batteries

2018 ◽  
Vol 20 (36) ◽  
pp. 23625-23634 ◽  
Author(s):  
Huu Duc Luong ◽  
Thi Dung Pham ◽  
Yoshitada Morikawa ◽  
Yoji Shibutani ◽  
Van An Dinh
Keyword(s):  
Electrochemical Properties ◽  
Cathode Materials ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Density Functional Method ◽  
Functional Method ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Na Ions

Using the density functional method, we investigated the crystal and electronic structures and the electrochemical properties of NaxVOPO4 (x = 0, 1) and explored the diffusion mechanism of Na ions in these materials.

scholarly journals Na2Fe3(SO4)4 as a new high-voltage potential cathode material for sodium-ion batteries

2021 ◽  
Vol 130 (1B) ◽  
pp. 59-67
Author(s):  
Thien Lan Tran ◽  
Huu Duc Luong ◽  
Trong Lam Pham ◽  
Viet Bac Phung ◽  
Van An Dinh
Keyword(s):  
Cathode Material ◽  
High Voltage ◽  
Density Functional ◽  
Diffusion Processes ◽  
Small Polaron ◽  
Diffusion Mechanism ◽  
Sodium Ion ◽  
Structure Stability ◽  
Sodium Ion Batteries ◽  
Significant Difference

Based on the density functional theory, we propose a promising cathode material, Na2Fe3(SO4)4, applicable for sodium-ion batteries. The crystal structure, stability, average voltage, and diffusion mechanism are carefully investigated to evaluate the electrochemical properties. The proposed material exhibits a high voltage of 4.0 V during the Na extraction. A small polaron is proved to be formed preferably at the first nearest Fe sites to Na vacancy and simultaneously accompanies the Na vacancy during its migration. Four elementary diffusion processes of the polaron–Na vacancy complexes, namely two parallel and two crossing processes, have been explored. The significant difference of activation energies between parallel and crossing processes suggests the substantial effect of the small polaron migration on the Na vacancy diffusion. We found that the parallel process along the [001] direction has the lowest activation energy of 808 meV, implying that the Na vacancy preferably diffuses in a zigzag pathway along the [001] direction.

Insight into Diffusion Mechanism in Cathode Materials NaVPO5 and NaVFPO4 for Sodium Ion Batteries: DFT Investigation

2020 ◽  
Vol MA2020-02 (2) ◽  
pp. 275-275
Author(s):  
Huu Duc Duc Luong ◽  
Van An Dinh ◽  
Hiroyoshi Momida ◽  
Tamio Oguchi
Keyword(s):  
Cathode Materials ◽  
Diffusion Mechanism ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Insight Into

Polyaniline and CN-functionalized polyaniline as organic cathodes for lithium and sodium ion batteries: a combined molecular dynamics and density functional tight binding study in solid state

2018 ◽  
Vol 20 (1) ◽  
pp. 232-237 ◽  
Author(s):  
Yingqian Chen ◽  
Johann Lüder ◽  
Man-Fai Ng ◽  
Michael Sullivan ◽  
Sergei Manzhos
Keyword(s):  
Molecular Dynamics ◽  
Solid State ◽  
Ab Initio ◽  
Cathode Materials ◽  
Density Functional ◽  
Large Scale ◽  
Tight Binding ◽  
Sodium Ion ◽  
Discharge Process ◽  
Sodium Ion Batteries

We present the first large-scale ab initio simulation of the discharge process of polymeric cathode materials for electrochemical batteries in solid state.

Hybrid functional study of the NASICON-type Na3V2(PO4)3: crystal and electronic structures, and polaron–Na vacancy complex diffusion

2015 ◽  
Vol 17 (45) ◽  
pp. 30433-30439 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Electrochemical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Hybrid Functional ◽  
Complex Diffusion ◽  
Nasicon Type ◽  
Hybrid Density Functional ◽  
And Diffusion

The crystal and electronic structures, electrochemical properties and diffusion mechanism of NASICON-type Na3V2(PO4)3 have been investigated based on the hybrid density functional Heyd–Scuseria–Ernzerhof (HSE06).

Synthesis, structure, and electrochemical properties of O′3-type monoclinic NaNi0.8Co0.15Al0.05O2 cathode materials for sodium-ion batteries

2019 ◽  
Vol 7 (2) ◽  
pp. 657-663 ◽  
Author(s):  
Pengfei Zhou ◽  
Xiaolan Liu ◽  
Junying Weng ◽  
Li Wang ◽  
Xiaozhong Wu ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Cathode Materials ◽  
Phase Structure ◽  
Monoclinic Phase ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Capacity Retention

A novel NaNi0.8Co0.15Al0.05O2 material with a spherical architecture and layered monoclinic phase structure was prepared, which delivers remarkable capacity retention of 86.7% at 1C after 200 cycles.

Multidimensional Na4VMn0.9Cu0.1(PO4)3/C cotton-candy cathode materials for high energy Na-ion batteries

2020 ◽  
Vol 8 (24) ◽  
pp. 12055-12068
Author(s):  
Vaiyapuri Soundharrajan ◽  
Muhammad H. Alfaruqi ◽  
Seulgi Lee ◽  
Balaji Sambandam ◽  
Sungjin Kim ◽  
...  
Keyword(s):  
Electrochemical Properties ◽  
Cathode Materials ◽  
High Energy ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Cotton Candy ◽  
Superior Electrochemical Properties

NASICON-structured Na4VMn0.9Cu0.1(PO4)3 cotton candy-like cathode, which was employed for sodium-ion batteries, demonstrates superior electrochemical properties..

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