Performance-enhanced lithium metal batteries through ionic liquid based electrolytes and mechanism research derived by density functional theory calculations

2021 ◽  
Vol 368 ◽  
pp. 137535
Author(s):  
Kun Yue ◽  
Chenxi Zhai ◽  
Shaonan Gu ◽  
Yanyan He ◽  
Jingjie Yeo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Lithium Metal ◽  
Functional Theory ◽  
Lithium Metal Batteries ◽  
Mechanism Research

scholarly journals Roles of film-forming additives in diluted and concentrated electrolytes for lithium metal batteries: A density functional theory-based approach

2020 ◽  
Vol 113 ◽  
pp. 106685
Author(s):  
Hailemariam Kassa Bezabh ◽  
Meng-Che Tsai ◽  
Tesfaye Teka Hagos ◽  
Tamene Tadesse Beyene ◽  
Gebregziabher Brhane Berhe ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Lithium Metal ◽  
Functional Theory ◽  
Lithium Metal Batteries ◽  
Concentrated Electrolytes ◽  
Film Forming

Density Functional Theory Calculations of Redox Potentials of Neptunium Complexes in Ionic Liquid

2020 ◽  
Vol 167 (13) ◽  
pp. 136503
Author(s):  
Zhaomin Wang ◽  
Liuming Yan ◽  
Baohua Yue ◽  
Tao Jiang ◽  
Shuming Peng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Ionic Liquid ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Redox Potentials ◽  
Functional Theory

scholarly journals Safe and Stable Lithium Metal Batteries Enabled by an Amide-Based Electrolyte

2022 ◽  
Vol 14 (1) ◽  
Author(s):  
Wanbao Wu ◽  
Yiyang Bo ◽  
Deping Li ◽  
Yihong Liang ◽  
Jichuan Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Room Temperature ◽  
Solid Electrolyte Interphase ◽  
Cycling Performance ◽  
Lithium Metal ◽  
Functional Theory ◽  
Lithium Metal Batteries ◽  
Dynamics Simulations

Highlights A novel amide-based nonflammable electrolyte is proposed. The formation mechanism and solvation chemistry are investigated by molecular dynamics simulations and density functional theory. An inorganic/organic-rich solid electrolyte interphase with an abundance of LiF, Li3N and Li–N–C is in situ formed, leading to spherical lithium deposition. The amide-based electrolyte can enable stable cycling performance at room temperature and 60 ℃. Abstract The formation of lithium dendrites and the safety hazards arising from flammable liquid electrolytes have seriously hindered the development of high-energy-density lithium metal batteries. Herein, an emerging amide-based electrolyte is proposed, containing LiTFSI and butyrolactam in different molar ratios. 1,1,2,2-Tetrafluoroethyl-2,2,3,3-tetrafluoropropylether and fluoroethylene carbonate are introduced into the amide-based electrolyte as counter solvent and additives. The well-designed amide-based electrolyte possesses nonflammability, high ionic conductivity, high thermal stability and electrochemical stability (> 4.7 V). Besides, an inorganic/organic-rich solid electrolyte interphase with an abundance of LiF, Li3N and Li–N–C is in situ formed, leading to spherical lithium deposition. The formation mechanism and solvation chemistry of amide-based electrolyte are further investigated by molecular dynamics simulations and density functional theory. When applied in Li metal batteries with LiFePO4 and LiMn2O4 cathode, the amide-based electrolyte can enable stable cycling performance at room temperature and 60 ℃. This study provides a new insight into the development of amide-based electrolytes for lithium metal batteries.

Is a Non-Transition Element Nitride Ferromagnet Ever Achievable? Indication of the N-N Pairing Instability

2006 ◽  
Vol 71 (11-12) ◽  
pp. 1525-1531 ◽  
Author(s):  
Wojciech Grochala
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Transition Element ◽  
Density Functional Theory Calculations ◽  
Functional Theory

The enthalpy of four polymorphs of CaN has been scrutinized at 0 and 100 GPa using density functional theory calculations. It is shown that structures of diamagnetic calcium diazenide (Ca2N2) are preferred over the cubic ferromagnetic polymorph (CaN) postulated before, both at 0 and 100 GPa.

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