scholarly journals Combined DFT and geometrical–topological analysis of Li-ion conductivity in complex hydrides

2020 ◽  
Vol 7 (17) ◽  
pp. 3115-3125
Author(s):  
Valerio Gulino ◽  
Anna Wolczyk ◽  
Andrey A. Golov ◽  
Roman A. Eremin ◽  
Mauro Palumbo ◽  
...  

This work suggests that topological analysis can adequately explain the ion conductivity in complex hydrides.

2019 ◽  
Vol 9 (1) ◽  
Author(s):  
Arthur France-Lanord ◽  
Ryoji Asahi ◽  
Benoît Leblanc ◽  
Joohwi Lee ◽  
Erich Wimmer

Abstract A highly efficient computational approach for the screening of Li ion conducting materials is presented and its performance is demonstrated for olivine-type oxides and thiophosphates. The approach is based on a topological analysis of the electrostatic (Coulomb) potential obtained from a single density functional theory calculation augmented by a Born-Mayer-type repulsive term between Li ions and the anions of the material. This 3D-corrugation descriptor enables the automatic determination of diffusion pathways in one, two, and three dimensions and reproduces migration barriers obtained from density functional theory calculations using nudged elastic band method within approximately 0.1 eV. Importantly, it correlates with Li ion conductivity. This approach thus offers an efficient tool for evaluating, ranking, and optimizing materials with high Li-ion conductivity.


Ionics ◽  
2021 ◽  
Vol 27 (5) ◽  
pp. 2017-2025
Author(s):  
Nikolas Schiffmann ◽  
Ethel C. Bucharsky ◽  
Karl G. Schell ◽  
Charlotte A. Fritsch ◽  
Michael Knapp ◽  
...  

AbstractLithium aluminum titanium phosphate (LATP) is known to have a high Li-ion conductivity and is therefore a potential candidate as a solid electrolyte. Via sol-gel route, it is already possible to prepare the material at laboratory scale in high purity and with a maximum Li-ion conductivity in the order of 1·10−3 s/cm at room temperature. However, for potential use in a commercial, battery-cell upscaling of the synthesis is required. As a first step towards this goal, we investigated whether the sol-gel route is tolerant against possible deviations in the concentration of the precursors. In order to establish a possible process window for sintering, the temperature interval from 800 °C to 1100 °C and holding times of 10 to 480 min were evaluated. The resulting phase compositions and crystal structures were examined by X-ray diffraction. Impedance spectroscopy was performed to determine the electrical properties. The microstructure of sintered pellets was analyzed by scanning electron microscopy and correlated to both density and ionic conductivity. It is shown that the initial concentration of the precursors strongly influences the formation of secondary phases like AlPO4 and LiTiOPO4, which in turn have an influence on ionic conductivity, densification behavior, and microstructure evolution.


Nanomaterials ◽  
2021 ◽  
Vol 11 (4) ◽  
pp. 946
Author(s):  
Qianyi Yang ◽  
Fuqiang Lu ◽  
Yulin Liu ◽  
Yijie Zhang ◽  
Xiujuan Wang ◽  
...  

Solid electrolytes with high Li-ion conductivity and electrochemical stability are very important for developing high-performance all-solid-state batteries. In this work, Li2(BH4)(NH2) is nanoconfined in the mesoporous silica molecule sieve (SBA-15) using a melting–infiltration approach. This electrolyte exhibits excellent Li-ion conduction properties, achieving a Li-ion conductivity of 5.0 × 10−3 S cm−1 at 55 °C, an electrochemical stability window of 0 to 3.2 V and a Li-ion transference number of 0.97. In addition, this electrolyte can enable the stable cycling of Li|Li2(BH4)(NH2)@SBA-15|TiS2 cells, which exhibit a reversible specific capacity of 150 mAh g−1 with a Coulombic efficiency of 96% after 55 cycles.


2015 ◽  
Vol 7 (36) ◽  
pp. 20314-20321 ◽  
Author(s):  
Kazuhiko Mukai ◽  
Naoyoshi Nunotani ◽  
Ryuta Moriyasu
Keyword(s):  

2021 ◽  
Vol 369 ◽  
pp. 115713
Author(s):  
Xingxing Zhang ◽  
Cheng Li ◽  
Weili Liu ◽  
Tae-Sik Oh ◽  
Jeffrey W. Fergus

2015 ◽  
Vol 3 (42) ◽  
pp. 21343-21350 ◽  
Author(s):  
Stefan Breuer ◽  
Denise Prutsch ◽  
Qianli Ma ◽  
Viktor Epp ◽  
Florian Preishuber-Pflügl ◽  
...  

Impedance spectroscopy measurements down to very low temperatures allowed for resolving bulk ion transport properties in highly conducting ceramic electrolytes.


2016 ◽  
Vol 4 (18) ◽  
pp. 6972-6979 ◽  
Author(s):  
Beatriz Lopez-Bermudez ◽  
Wolfgang G. Zeier ◽  
Shiliang Zhou ◽  
Anna J. Lehner ◽  
Jerry Hu ◽  
...  

The development of new frameworks for solid electrolytes exhibiting fast Li-ion diffusion is critical for enabling new energy storage technologies.


Sign in / Sign up

Export Citation Format

Share Document