Thermodynamic Assessment of Coating Materials for Solid-State Li, Na, and K Batteries

2019 ◽  
Vol 11 (40) ◽  
pp. 36607-36615 ◽  
Author(s):  
Seungho Yu ◽  
Haesun Park ◽  
Donald J. Siegel
Keyword(s):  
Solid State ◽  
Thermodynamic Assessment ◽  
Coating Materials

Thermodynamic assessment of the Ce–O system in solid state from 60 to 67mol.% O

2006 ◽  
Vol 97 (6) ◽  
pp. 744-752 ◽  
Author(s):  
Hans Jürgen Seifert ◽  
Pankaj Nerikar ◽  
Hans Leo Lukas
Keyword(s):  
Solid State ◽  
Thermodynamic Assessment

scholarly journals Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

2021 ◽  
Author(s):  
Chuhong Wang ◽  
Koutarou Aoyagi ◽  
Tim Mueller
Keyword(s):  
Solid State ◽  
Ionic Conductivity ◽  
Lithium Ion Batteries ◽  
Double Layer ◽  
Lithium Ion ◽  
Computational Design ◽  
Superionic Conductors ◽  
Ionic Conductors ◽  
Coating Materials ◽  
Oxide Electrodes

<p>All-solid-state lithium-ion batteries have great potential for improved energy and power density compared to conventional lithium-ion batteries. With extensive research efforts devoted to the development of inorganic superionic conductors, lithium thiophosphates stand out due to their high ionic conductivity and room‐temperature processability. However battery rate performance still suffers from increased impedance attributed to the interfacial reactions between thiophosphate electrolyte and oxide electrodes. Stabilizing the interfaces with a protective coating layer has been proposed as a solution to the interfacial problem, but it is rare for a material to simultaneously exhibit fast ionic conductivity and chemical stability at battery interfaces. Here, we propose a double-layer coating design comprising a sulfide-based layer adjacent to the thiophosphate electrolyte accompanied by a layer that is stable against the oxide cathode. Based on a high-throughput thermodynamic stability screen and active learning molecular dynamics simulations, we identify several sulfide + halide couples that potentially outperform the known coating materials in interfacial stability as well as ionic conductivity. Several halides we identify have been recently identified as novel solid electrolyte candidates. We highlight the integration of fast ionic conductors Li<sub>5</sub>B<sub>7</sub>S<sub>13 </sub>(137 mS cm<sup>−1</sup>), Li<sub>7</sub>Y<sub>7</sub>Zr<sub>9</sub>S<sub>32</sub> (6.5 mS cm<sup>−1</sup>), and Li(TiS<sub>2</sub>)<sub>2</sub> (0.0008 mS cm<sup>−1</sup>) which potentially reduces interfacial reactivity with minor loss of charge transfer rate through the thiophosphate electrolyte.</p>

scholarly journals Computational Design of Double-Layer Cathode Coatings in All-Solid-State Batteries

2021 ◽  
Author(s):  
Chuhong Wang ◽  
Koutarou Aoyagi ◽  
Tim Mueller
Keyword(s):  
Solid State ◽  
Ionic Conductivity ◽  
Lithium Ion Batteries ◽  
Double Layer ◽  
Room Temperature ◽  
Lithium Ion ◽  
Computational Design ◽  
Superionic Conductors ◽  
Coating Materials ◽  
Oxide Electrodes

All-solid-state lithium-ion batteries have great potential for improved energy and power density compared to conventional lithium-ion batteries. With extensive research efforts devoted to the development of inorganic superionic conductors, lithium thiophosphates stand out due to their high ionic conductivity and room‐temperature processability. However battery rate performance still suffers from increased impedance attributed to the interfacial reactions between thiophosphate electrolyte and oxide electrodes. Stabilizing the interfaces with a protective coating layer has been proposed as a solution to the interfacial problem, but it is rare for a material to simultaneously exhibit fast ionic conductivity and chemical stability at battery interfaces. Here, we propose a double-layer coating design comprising a sulfide-based layer adjacent to the thiophosphate electrolyte accompanied by a layer that is stable against the oxide cathode. Based on a high-throughput thermodynamic stability screen and active learning molecular dynamics simulations, we identify several sulfide + halide couples that potentially outperform the known coating materials in interfacial stability as well as ionic conductivity. Several halides we identify have been recently identified as novel solid electrolyte candidates. We highlight the integration of room-temperature fast ionic conductors Li5B7S13 (137 mS cm−1), Li7Y7Zr9S32 (6.5 mS cm−1), and Li(TiS2)2 (0.0008 mS cm−1) which potentially reduces interfacial reactivity with minor loss of charge transfer rate through the thiophosphate electrolyte.

Functional Cathode Coatings of LiH2PO4 and LiTi2(PO4)3 for Solid-state Batteries

2021 ◽  
pp. 1-9
Author(s):  
Aili Fang ◽  
Xiaoping Jia
Keyword(s):  
Solid State ◽  
High Throughput Screening ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Cycling Performance ◽  
Coating Materials ◽  
Functional Theory ◽  
Oxidation Potentials ◽  
Solid State Battery ◽  
Solid State Batteries

Abstract The interfacial reactivity and resistance between the cathode and the solid-state electrolyte (SSE) of a solid-state battery (SSB) usually lead to quite poor cycling performance and fast capacity decay. Hence, cathode coatings are generally applied to reduce cathode/SSE interfacial impedance in SSBs. In recent years, based on high-throughput screening, several promising coating materials have been recognized. In the present work, density functional theory calculations were conducted on LiH2PO4 and LiTi2(PO4)3 to examine their characteristics as potential cathode coating materials. It was found that both of these materials had high oxidation potentials (&gt;4.5 V), good chemical stability against the electrolyte and the cathode, reasonable ionic conductivity, and wide bandgaps; therefore, they can be used as outstanding cathode coating materials for SSBs.

Computational Design of Cathode Coating Materials for All-Solid-State Lithium-Ion Batteries

2021 ◽  
Author(s):  
Koutarou Aoyagi ◽  
Chuhong Wang ◽  
Takuya Matsuyama ◽  
Tim Mueller ◽  
Jun Yoshida
Keyword(s):  
Solid State ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Computational Design ◽  
Coating Materials

scholarly journals Solid-State Synthesis of Water-Soluble Chitosan-g-Hydroxyethyl Cellulose Copolymers

Polymers ◽  
2020 ◽  
Vol 12 (3) ◽  
pp. 611
Author(s):  
Tatiana S. Demina ◽  
Aisylu V. Birdibekova ◽  
Eugenia A. Svidchenko ◽  
Pavel L. Ivanov ◽  
Anastasia S. Kuryanova ◽  
...  
Keyword(s):  
Solid State ◽  
Mechanical Characteristics ◽  
Water Soluble ◽  
Hydroxyethyl Cellulose ◽  
Cellulose Ether ◽  
Fibrous Materials ◽  
Screw Extruder ◽  
Coating Materials ◽  
Twin Screw ◽  
Reactive Mixing

Graft copolymers of chitosan with cellulose ether have been obtained by the solid-state reactive mixing of chitin, sodium hydroxide and hydroxyethyl cellulose under shear deformation in a pilot twin-screw extruder. The structure and composition of the products were determined by elemental analysis and IR spectroscopy. The physicochemical properties of aqueous solutions of copolymers were studied as a function of the composition, and were correlated to the mechanical characteristics of the resulting films to assess the performance of new copolymers as coating materials, non-woven fibrous materials or emulsifiers for interface stabilization during the microparticle fabrication process.

Thermodynamic assessment of binary solid-state thermal storage materials

2005 ◽  
Vol 66 (2-4) ◽  
pp. 235-240 ◽  
Author(s):  
Dhanesh Chandra ◽  
Raja Chellappa ◽  
Wen-Ming Chien
Keyword(s):  
Solid State ◽  
Thermodynamic Assessment ◽  
Thermal Storage ◽  
Storage Materials
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