Crystal structure predictions of Na x C 6 O 6 for sodium-ion batteries: First-principles calculations with an evolutionary algorithm

2016 ◽  
Vol 195 ◽  
pp. 1-8 ◽  
Author(s):  
Tomoki Yamashita ◽  
Hiroyoshi Momida ◽  
Tamio Oguchi
Keyword(s):  
Crystal Structure ◽  
Evolutionary Algorithm ◽  
First Principles ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

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

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.

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.

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.

Trends in Na-Ion Solvation with Alkyl-Carbonate Electrolytes for Sodium-Ion Batteries: Insights from First-Principles Calculations

2015 ◽  
Vol 119 (40) ◽  
pp. 22747-22759 ◽  
Author(s):  
Mehdi Shakourian-Fard ◽  
Ganesh Kamath ◽  
Kassiopeia Smith ◽  
Hui Xiong ◽  
Subramanian K. R. S. Sankaranarayanan
Keyword(s):  
First Principles ◽  
Sodium Ion ◽  
Ion Solvation ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Unraveling the Atomistic Sodiation Mechanism of Black Phosphorus for Sodium Ion Batteries by First-Principles Calculations

2015 ◽  
Vol 119 (27) ◽  
pp. 15041-15046 ◽  
Author(s):  
K. P. S. S. Hembram ◽  
Hyun Jung ◽  
Byung Chul Yeo ◽  
Sung Jin Pai ◽  
Seungchul Kim ◽  
...  
Keyword(s):  
First Principles ◽  
Black Phosphorus ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

Investigation of sodium insertion–extraction in olivine NaxFePO4 (0 ≤ x ≤ 1) using first-principles calculations

2016 ◽  
Vol 18 (18) ◽  
pp. 13045-13051 ◽  
Author(s):  
A. Saracibar ◽  
J. Carrasco ◽  
D. Saurel ◽  
M. Galceran ◽  
B. Acebedo ◽  
...  
Keyword(s):  
Cathode Material ◽  
First Principles ◽  
Molecular Level ◽  
Sodium Ion ◽  
Sodium Ion Batteries ◽  
First Principles Calculations

A molecular level investigation of sodium insertion–extraction in olivine NaxFePO4 as a promising cathode material for sodium-ion batteries.

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