Probing Solid–Solid Interfacial Reactions in All-Solid-State Sodium-Ion Batteries with 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.

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Current Collector Interface for Phase Changing Tin Anode in Sodium Ion Batteries: Insight from First Principles Calculations

ECS Meeting Abstracts ◽

10.1149/ma2019-01/2/144 ◽

2019 ◽

Keyword(s):

First Principles ◽

Current Collector ◽

Sodium Ion ◽

Sodium Ion Batteries ◽

First Principles Calculations ◽

Tin Anode

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

Journal of The Electrochemical Society ◽

10.1149/1945-7111/ac49cf ◽

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.

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Atomistic Sodiation Mechanism of a Phosphorene/Graphene Heterostructure for Sodium-Ion Batteries Determined by First-Principles Calculations

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.8b06742 ◽

2018 ◽

Vol 122 (36) ◽

pp. 20653-20660 ◽

Cited By ~ 11

Author(s):

Hong Woo Lee ◽

Hyun Jung ◽

Byung Chul Yeo ◽

Donghun Kim ◽

Sang Soo Han

Keyword(s):

First Principles ◽

Sodium Ion ◽

Sodium Ion Batteries ◽

First Principles Calculations

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

Journal of Materials Chemistry A ◽

10.1039/c8ta05396k ◽

2018 ◽

Vol 6 (33) ◽

pp. 15985-15992 ◽

Cited By ~ 17

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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