scholarly journals Hybrid Functional Study on Small Polaron Formation and Ion Diffusion in the Cathode Material Na2Mn3(SO4)4

ACS Omega ◽  
2020 ◽  
Vol 5 (10) ◽  
pp. 5429-5435
Author(s):  
Thien Lan Tran ◽  
Huu Duc Luong ◽  
Diem My Duong ◽  
Nhu Thao Dinh ◽  
Van An Dinh
Keyword(s):  
Cathode Material ◽  
Small Polaron ◽  
Functional Study ◽  
Ion Diffusion ◽  
Hybrid Functional ◽  
Polaron Formation

Mechanistic study of Na-ion diffusion and small polaron formation in Kröhnkite Na2Fe(SO4)2·2H2O based cathode materials

2017 ◽  
Vol 5 (41) ◽  
pp. 21726-21739 ◽  
Author(s):  
Teeraphat Watcharatharapong ◽  
Jiraroj T-Thienprasert ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja ◽  
Sudip Chakraborty
Keyword(s):  
Cathode Material ◽  
Cathode Materials ◽  
Small Polaron ◽  
Small Hole ◽  
Mechanistic Study ◽  
Ion Diffusion ◽  
Polaron Formation

Illustration of Na ion and small hole polaron migration in Kröhnkite based cathode material.

Jahn–Teller type small polaron assisted Na diffusion in NaMnO2as a cathode material for Na-ion batteries

2019 ◽  
Vol 7 (11) ◽  
pp. 6053-6061 ◽  
Author(s):  
Lumin Zheng ◽  
Zhiqiang Wang ◽  
Musheng Wu ◽  
Bo Xu ◽  
Chuying Ouyang
Keyword(s):  
Cathode Material ◽  
Small Polaron ◽  
Ion Diffusion ◽  
Jahn Teller

In NaMnO2, Na ion diffusion is assisted by the Jahn–Teller type small polaron under both charged and discharged states.

scholarly journals Hybrid functional study on diffusion of silicate cathode material Li2NiSiO4

2013 ◽  
Vol 454 ◽  
pp. 012061 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Takahisa Ohno
Keyword(s):  
Cathode Material ◽  
Functional Study ◽  
Hybrid Functional

scholarly journals MgFeSiO4 as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends

2017 ◽  
Vol 5 (25) ◽  
pp. 13161-13167 ◽  
Author(s):  
Jennifer Heath ◽  
Hungru Chen ◽  
M. Saiful Islam
Keyword(s):  
Energy Density ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Ion Diffusion ◽  
Diffusion Rates ◽  
Magnesium Batteries ◽  
Rechargeable Magnesium Batteries

Developing rechargeable magnesium batteries has become an area of growing interest as an alternative to lithium-ion batteries largely due to their potential to offer increased energy density from the divalent charge of the Mg ion.

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

Concentration of point defects in wurtzite AlN: A hybrid functional study

2012 ◽  
Vol 98 (3) ◽  
pp. 36003 ◽  
Author(s):  
Leonardo Silvestri ◽  
Kerry Dunn ◽  
Steven Prawer ◽  
François Ladouceur
Keyword(s):  
Point Defects ◽  
Functional Study ◽  
Hybrid Functional

Synthesis and Electrical Transport Property of Sr and Cu-Doped LaFeO3-Based Cathode Material for IT-SOFC

2013 ◽  
Vol 710 ◽  
pp. 33-36
Author(s):  
Jie Zhao ◽  
Jiang Fu ◽  
Yong Fu ◽  
Yong Chang Ma
Keyword(s):  
Cathode Material ◽  
Electrical Transport ◽  
High Performance ◽  
Small Polaron ◽  
Negative Temperature ◽  
Rare Earth Oxide ◽  
Intermediate Temperature ◽  
Charge Balance ◽  
Mixed Conductivity ◽  
Polaron Hopping

In order to accelerate the commercialization of SOFCs technology, the key is the development of high performance cathode materials operated at intermediate temperature. Sr and Cu doped rare earth oxide La1-xSrxFe1-yCu.yO3-δ (x=0.1, 0.3 ; y=0.1, 0.2, denoted as LSFCu-11, LSFCu-31 and LSFCu-32 ) were synthesized by solid state reaction method (SSR). The formation process, phase structure and microstructure of the synthesized samples were characterized using TG/DSC, XRD and SEM. The thermal expansion coefficients (TEC) of the samples were analyzed by thermal dilatometry. The electrical conductivities of the samples were measured with DC four-terminal method from 25 to 950 °C. The results indicate that the samples exhibit a single phase with orthorhombic and hexagonal perovskite structure after sintered at 1200 °C for 4h. The electrical conductivity of the samples increases with temperature up to a maximum value, and then decreases gradually. The small polaron hopping is regarded as the conducting mechanism for synthesized samples at T 550 °C. The negative temperature dependence occurring at higher temperature is due to the creation of oxygen vacancies for charge balance. LSFCu-32 has higher mixed conductivity (> 100 S·cm-1) at intermediate temperature and can meet the demand of cathode material for IT-SOFC. In addition, the average TECs of LSFCu-11, LSFCu-31 and LSFCu-32 are 1.22 × 10-6 K-1 , 1.30 × 10-6 K-1 and 1.34 × 10-6 K-1 respectively.

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.

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