Computational screening and first-principles investigations of NASICON-type LixM2(PO4)3 as solid electrolytes for Li batteries

2018 ◽  
Vol 6 (6) ◽  
pp. 2625-2631 ◽  
Author(s):  
Xudong Zhao ◽  
Zihe Zhang ◽  
Xu Zhang ◽  
Bin Tang ◽  
Zhaojun Xie ◽  
...  
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Computational Screening ◽  
Nasicon Type ◽  
Li Batteries

Li-containing NASICONs were screened from the Materials Project database and seven kinds of LixM2(PO4)3 are proposed as solid electrolytes for Li batteries.

scholarly journals Assessing the Electrochemical Stability Window of NASICON-Type Solid Electrolytes

2021 ◽  
Vol 9 ◽  
Author(s):  
Yasmine Benabed ◽  
Maxime Rioux ◽  
Steeve Rousselot ◽  
Geoffroy Hautier ◽  
Mickaël Dollé
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Accurate Determination ◽  
Electrochemical Stability ◽  
Redox Potentials ◽  
Decomposition Products ◽  
Gold Particles ◽  
Nasicon Type ◽  
Electrochemical Stability Window ◽  
Set Up

All-Solid-State Lithium Batteries (ASSLBs) are promising since they may enable the use of high potential materials as positive electrode and lithium metal as negative electrode. This is only possible through solid electrolytes (SEs) stated large electrochemical stability window (ESW). Nevertheless, reported values for these ESWs are very divergent in the literature. Establishing a robust procedure to accurately determine SEs’ ESWs has therefore become crucial. Our work focuses on bringing together theoretical results and an original experimental set up to assess the electrochemical stability window of the two NASICON-type SEs Li1.3Al0.3Ti1.7(PO4)3 (LATP) and Li1.5Al0.5Ge1.5(PO4)3 (LAGP). Using first principles, we computed thermodynamic ESWs for LATP and LAGP and their decomposition products upon redox potentials. The experimental set-up consists of a sintered stack of a thin SE layer and a SE-Au composite electrode to allow a large contact surface between SE and conductive gold particles, which maximizes the redox currents. Using Potentiostatic Intermittent Titration Technique (PITT) measurements, we were able to accurately determine the ESW of LATP and LAGP solid electrolytes. They are found to be [2.65–4.6 V] and [1.85–4.9 V] for LATP and LAGP respectively. Finally, we attempted to characterize the decomposition products of both materials upon oxidation. The use of an O2 sensor coupled to the electrochemical setup enabled us to observe operando the production of O2 upon LAGP and LATP oxidations, in agreement with first-principles calculations. Transmission Electron Microscopy (TEM) allowed to observe the presence of an amorphous phase at the interface between the gold particles and LAGP after oxidation. Electrochemical Impedance Spectroscopy (EIS) measurements confirmed that the resulting phase increased the total resistance of LAGP. This work aims at providing a method for an accurate determination of ESWs, considered a key parameter to a successful material selection for ASSLBs.

scholarly journals Computational screening of phosphite derivatives as high-performance additives in high-voltage Li-ion batteries

RSC Advances ◽  
2017 ◽  
Vol 7 (32) ◽  
pp. 20049-20056 ◽  
Author(s):  
Young-Kyu Han ◽  
Jaeik Yoo ◽  
Taeeun Yim
Keyword(s):  
High Voltage ◽  
First Principles ◽  
High Performance ◽  
First Principles Calculations ◽  
Li Ion Batteries ◽  
Computational Screening ◽  
Screening Protocol ◽  
Li Ion ◽  
Performance Additives ◽  
Additive Materials

We presented a computational screening protocol for the efficient development of cathode-electrolyte interphase (CEI)-forming additive materialsviathe first-principles calculations.

scholarly journals Li-ion site disorder driven superionic conductivity in solid electrolytes: a first-principles investigation of β-Li3PS4

2017 ◽  
Vol 5 (3) ◽  
pp. 1153-1159 ◽  
Author(s):  
Gopi Krishna Phani Dathar ◽  
Janakiraman Balachandran ◽  
Paul R. C. Kent ◽  
Adam J. Rondinone ◽  
P. Ganesh
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Energy Landscape ◽  
Ionic Transport ◽  
Vibrational Entropy ◽  
Schematic Representation ◽  
Configurational Energy ◽  
Superionic Conductivity ◽  
Site Disorder ◽  
Li Ion

A schematic representation of the configurational energy landscape linking configurational and vibrational entropy to ionic transport.

On the Dependence of Ionic Transport on Crystal Orientation in Nasicon-Type Solid Electrolytes

2020 ◽  
Vol MA2020-02 (5) ◽  
pp. 946-946
Author(s):  
Lukas Ladenstein ◽  
Sarah Lunghammer ◽  
Yan Eric Wang ◽  
Lincoln J. Miara ◽  
Martin Wilkening ◽  
...  
Keyword(s):  
Crystal Orientation ◽  
Solid Electrolytes ◽  
Ionic Transport ◽  
Nasicon Type

scholarly journals First-Principles Calculation Study of Na+ Superionic Conduction Mechanism in W- and Mo-Doped Na3SbS4 Solid Electrolytes

2020 ◽  
Vol 32 (19) ◽  
pp. 8373-8381
Author(s):  
Randy Jalem ◽  
Akitoshi Hayashi ◽  
Fumika Tsuji ◽  
Atsushi Sakuda ◽  
Yoshitaka Tateyama
Keyword(s):  
First Principles ◽  
Solid Electrolytes ◽  
Conduction Mechanism ◽  
First Principles Calculation ◽  
Superionic Conduction
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