Enhancing sodium ionic conductivity in tetragonal-Na3PS4 by halogen doping: a first principles investigation

2018 ◽  
Vol 20 (31) ◽  
pp. 20525-20533 ◽  
Author(s):  
He Huang ◽  
Hong-Hui Wu ◽  
Xinjiang Wang ◽  
Baoling Huang ◽  
Tong-Yi Zhang
Keyword(s):  
Ionic Conductivity ◽  
First Principles ◽  
Halogen Doping

The sodium ionic conductivity of t-Na3PS4 can be significantly enhanced by introducing Na ion vacancies via halogen dopants.

First principles study of a SnS2/graphene heterostructure: a promising anode material for rechargeable Na ion batteries

2016 ◽  
Vol 4 (37) ◽  
pp. 14316-14323 ◽  
Author(s):  
Abdus Samad ◽  
Mohammad Noor-A-Alam ◽  
Young-Han Shin
Keyword(s):  
Ionic Conductivity ◽  
Anode Material ◽  
First Principles ◽  
Storage Capacity ◽  
Mechanical Stability ◽  
Low Cost ◽  
High Potential ◽  
First Principles Study

The low cost, high Na storage capacity, high electronic and ionic conductivity, nontoxic nature, and enhanced mechanical stability of the SnS2/graphene heterostructure show the high potential of this material as a commercial anode material for Na ion batteries.

scholarly journals Theoretical study on stability and ion transport property with halide doping of Na3SbS4 electrolyte for all-solid-state batteries

2021 ◽  
Author(s):  
Randy Jalem ◽  
Bo Gao ◽  
Hong-Kang Tian ◽  
Yoshitaka Tateyama
Keyword(s):  
Solid State ◽  
Ionic Conductivity ◽  
Ion Transport ◽  
Transport Property ◽  
Chemical Stability ◽  
First Principles ◽  
Theoretical Study ◽  
Dft Study ◽  
Solid State Batteries ◽  
All Solid State Batteries

We report a comprehensive first-principles DFT study on (electro)chemical stability, intrinsic defects, and ionic conductivity improvement by halide doping of Na3SbS4 electrolyte for all-solid-state Na batteries.

Atomic layer deposition and first principles modeling of glassy Li3BO3–Li2CO3 electrolytes for solid-state Li metal batteries

2018 ◽  
Vol 6 (40) ◽  
pp. 19425-19437 ◽  
Author(s):  
Eric Kazyak ◽  
Kuan-Hung Chen ◽  
Andrew L. Davis ◽  
Seungho Yu ◽  
Adrian J. Sanchez ◽  
...  
Keyword(s):  
Solid State ◽  
Ionic Conductivity ◽  
Atomic Layer Deposition ◽  
First Principles ◽  
Atomic Layer ◽  
High Ionic Conductivity ◽  
Layer Deposition ◽  
Excellent Stability

Glassy Li3BO3–Li2CO3 ALD films are deposited and shown to have excellent stability against Li metal and high ionic conductivity.

Energetics of proton transfer in alkali carbonates: a first principles calculation

RSC Advances ◽  
2015 ◽  
Vol 5 (69) ◽  
pp. 56205-56209 ◽  
Author(s):  
Xueling Lei ◽  
Changyong Qin ◽  
Kevin Huang
Keyword(s):  
Ionic Conductivity ◽  
Proton Transfer ◽  
First Principles ◽  
First Principles Calculation ◽  
Dual Phase ◽  
Composite Electrolytes

Recent development of dual-phase ceramic–carbonate composite electrolytes for IT-SOFCs has prompted a pressing question as to whether H+ can transfer in MC and play a role in the enhanced ionic conductivity and improved SOFC performance.

The strain effect on colossal oxygen ionic conductivity in nanoscale zirconia electrolytes: a first-principles-based study

2013 ◽  
Vol 15 (8) ◽  
pp. 2692 ◽  
Author(s):  
Feng Li ◽  
Ruifeng Lu ◽  
Haiping Wu ◽  
Erjun Kan ◽  
Chuanyun Xiao ◽  
...  
Keyword(s):  
Ionic Conductivity ◽  
First Principles ◽  
Strain Effect ◽  
Oxygen Ionic Conductivity
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