scholarly journals A chemical map of NaSICON electrode materials for sodium-ion batteries

2021 ◽  
Vol 9 (1) ◽  
pp. 281-292
Author(s):  
Baltej Singh ◽  
Ziliang Wang ◽  
Sunkyu Park ◽  
Gopalakrishnan Sai Gautam ◽  
Jean-Noël Chotard ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Electrode Materials ◽  
Chemical Space ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Using first-principles calculations, we chart the chemical space of 3d transition metal-based NaSICON phosphates with the formula NaxMM′(PO4)3 (with M and M′ = Ti, V, Cr, Mn, Fe, Co and Ni). Novel NaSICON compositions were revealed.

A spatially-microscopic-confined strategy to realize the completely reversible self-healing lattice restoration of MoS2 for ultrastable reversible sodium ion storage

2021 ◽  
Author(s):  
Wei Tian ◽  
Jin Tian ◽  
Naiming Lin ◽  
Ye Liu ◽  
Hui Zeng ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
Transition Metal ◽  
Exchange Reaction ◽  
Electrode Materials ◽  
Sodium Ion ◽  
Metal Sulfides ◽  
Sodium Ion Batteries ◽  
Self Healing ◽  
Ion Storage ◽  
Sodium Ion Storage

On account of multiple electron exchange reaction process, transition metal sulfides with high specific capacities are considered as promising electrode materials for sodium-ion batteries. However, their poor electrical conductivity and...

scholarly journals Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with First-Principles Calculations

2017 ◽  
Vol 30 (1) ◽  
pp. 163-173 ◽  
Author(s):  
Hanmei Tang ◽  
Zhi Deng ◽  
Zhuonan Lin ◽  
Zhenbin Wang ◽  
Iek-Heng Chu ◽  
...  
Keyword(s):  
Solid State ◽  
First Principles ◽  
Interfacial Reactions ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

(Invited) Interface Engineering in Transition-Metal Oxide Electrode Materials for Sodium Ion Batteries

2020 ◽  
Vol MA2020-02 (1) ◽  
pp. 25-25
Author(s):  
Claire Xiong ◽  
Changjian Deng ◽  
Eric Gabriel ◽  
Chunrong Ma ◽  
Yingying Xie ◽  
...  
Keyword(s):  
Transition Metal ◽  
Metal Oxide ◽  
Electrode Materials ◽  
Transition Metal Oxide ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Interface Engineering ◽  
Oxide Electrode

First principles study of SiC as the anode in sodium ion batteries

2020 ◽  
Vol 44 (21) ◽  
pp. 8910-8921
Author(s):  
Abdul Majid ◽  
Khuzaima Hussain ◽  
Salah Ud-Din Khan ◽  
Shahab Ud-Din Khan
Keyword(s):  
Energy Storage ◽  
First Principles ◽  
Electrode Materials ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Energy Storage Devices ◽  
Storage Devices ◽  
Limited Knowledge ◽  
First Principles Study

The application of sodium ion batteries (NIB) for use as rechargeable energy storage devices is yet under research due to limited knowledge on electrode materials.

scholarly journals Structural Evolution, Redox Mechanism, and Ionic Diffusion in Rhombohedral Na2FeFe(CN)6 for Sodium-Ion Batteries: First-Principles Calculations

2022 ◽  
Author(s):  
Ya-Ping Wang ◽  
B. P. Hou ◽  
Xin-Rui Cao ◽  
Shunqing Wu ◽  
Zi-Zhong Zhu
Keyword(s):  
First Principles ◽  
Rational Design ◽  
Low Cost ◽  
Magnetic Moments ◽  
Three Dimensional ◽  
Structural Evolution ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Abstract Prussian blue analogs (Na2FeFe(CN)6) have been regarded as potential cathode materials for sodium-ion batteries (SIBs) due to their low-cost iron resources and open framework. Herein, the detailed first-principles calculations have been performed to investigate the electrochemical properties of NaxFeFe(CN)6 during Na ion extraction. The material undergoes a phase transition from a dense rhombohedral to open cubic structure upon half-desodiation, which is resulted from competition of the Na−N Coulomb attraction and d−π covalent bonding of Fe−N. The analyses on the density of states, magnetic moments and Bader charges of NaxFeFe(CN)6 reveal that there involve in the successive redox reactions of high-spin Fe2+/Fe3+ and low-spin Fe2+/Fe3+ couples during desodiation. Moreover, the facile three-dimensional diffusion channels for Na+ ions exhibit low diffusion barriers of 0.4 eV ~ 0.44 eV, which ensures a rapid Na+ transport in the NaxFeFe(CN)6 framework, contributing to high rate performance of the battery. This study gives a deeper understanding of the electrochemical mechanisms of NaxFeFe(CN)6 during Na+ extraction, which is beneficial for the rational design of superior PBA cathodes for SIBs.

scholarly journals Transition-Metal Carbodiimides as Molecular Negative Electrode Materials for Lithium- and Sodium-Ion Batteries with Excellent Cycling Properties

2016 ◽  
Vol 55 (16) ◽  
pp. 5090-5095 ◽  
Author(s):  
Moulay T. Sougrati ◽  
Ali Darwiche ◽  
Xiaohiu Liu ◽  
Abdelfattah Mahmoud ◽  
Raphael P. Hermann ◽  
...  
Keyword(s):  
Transition Metal ◽  
Electrode Materials ◽  
Negative Electrode ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
Negative Electrode Materials

Atomic insight into the structural transformation and anionic/cationic redox reactions of VS2 nanosheets in sodium-ion batteries

2018 ◽  
Vol 6 (33) ◽  
pp. 15985-15992 ◽  
Author(s):  
Dashuai Wang ◽  
Yingying Zhao ◽  
Ruqian Lian ◽  
Di Yang ◽  
Dong Zhang ◽  
...  
Keyword(s):  
First Principles ◽  
Redox Reactions ◽  
Experimental Testing ◽  
Sodium Ion ◽  
Transfer Reactions ◽  
Sodium Ion Batteries ◽  
First Principles Calculations ◽  
Diffusion Kinetics ◽  
Charge Transfer Reactions ◽  
Insight Into

The mechanisms for phase transitions, charge-transfer reactions, and ionic diffusion kinetics during Na+ insertion in VS2 nanosheets were systematically investigated via experimental testing and first principles calculations.

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