Analysis of hydration effect based on standard redox potential of metals calculated by density functional theory combined with the reference interaction site model

MRS Advances ◽  
2021 ◽  
Author(s):  
Yuta Tanaka ◽  
Koji Moriguchi
Keyword(s):  
Density Functional Theory ◽  
Redox Potential ◽  
Density Functional ◽  
Functional Theory ◽  
Interaction Site ◽  
Site Model ◽  
Hydration Effect ◽  
Standard Redox Potential ◽  
Reference Interaction Site

Na2M2(SO4)3 (M = Fe, Mn, Co and Ni): towards high-voltage sodium battery applications

2016 ◽  
Vol 18 (14) ◽  
pp. 9658-9665 ◽  
Author(s):  
Rafael B. Araujo ◽  
Sudip Chakraborty ◽  
Prabeer Barpanda ◽  
Rajeev Ahuja
Keyword(s):  
Crystal Structure ◽  
Density Functional Theory ◽  
Charge Transfer ◽  
Redox Potential ◽  
Density Of States ◽  
High Voltage ◽  
Density Functional ◽  
Structure Evolution ◽  
Sodium Ions ◽  
Functional Theory

We have employed density functional theory to systematically investigate the crystal structure evolution, density of states and charge transfer with sodium ions insertion, and the corresponding average redox potential, for Na2M2(SO4)3 (M = Fe, Mn, Co and Ni).

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