Understanding the Ionic Diffusivity in the (Meta)Stable (Un)doped Solid-State Electrolyte from First-Principles: A Case Study of LISICON

Single crystals of an Li-stuffed, Al- and Ga-stabilized garnet-type solid-state electrolyte material, Li7La3Zr2O12 (LLZO), have been analysed using single-crystal X-ray diffraction to determine the pristine structural state immediately after synthesis via ceramic sintering techniques. Hydrothermal treatment at 150 °C for 28 d induces a phase transition in the Al-stabilized compound from the commonly observed cubic Ia\overline{3}d structure to the acentric I\overline{4}3d subtype. LiI ions at the interstitial octahedrally (4 + 2-fold) coordinated 48e site are most easily extracted and AlIII ions order onto the tetrahedral 12a site. Deep hydration induces a distinct depletion of LiI at this site, while the second tetrahedral site, 12b, suffers only minor LiI loss. Charge balance is maintained by the incorporation of HI, which is bonded to an O atom. Hydration of Ga-stabilized LLZO induces similar effects, with complete depletion of LiI at the 48e site. The LiI/HI exchange not only leads to a distinct increase in the unit-cell size, but also alters some bonding topology, which is discussed here.

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Design of a Unique Anion Framework in Halospinel for Outstanding Performance of All Solid-state Li-ion Battery: First-principles Approach

Journal of Materials Chemistry A ◽

10.1039/d1ta04084g ◽

2021 ◽

Author(s):

Hoje Chun ◽

Kyungju Nam ◽

Sung Jun Hong ◽

Joonhee Kang ◽

Byungchan Han

Keyword(s):

Solid State ◽

First Principles ◽

Li Ion Batteries ◽

Li Ion Battery ◽

Solid State Electrolyte ◽

Performance Control ◽

Li Ion

A solid-state electrolyte (SSE) is a key component in the performance control of all-solid-state Li-ion batteries. The development of the promising materials has been, however, come to a standstill due...

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Study on the Stability of Sulfide Solid-State Electrolyte Based upon Electronic Structure Calculated from First Principles Calculation

ECS Meeting Abstracts ◽

10.1149/ma2019-01/45/2127 ◽

2019 ◽

Keyword(s):

Electronic Structure ◽

Solid State ◽

First Principles ◽

First Principles Calculation ◽

Solid State Electrolyte ◽

The Stability

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First-principles study of closo-dodecaborates M2B12H12 (M = Li, Na, K) as solid-state electrolyte materials

Physical Chemistry Chemical Physics ◽

10.1039/d1cp03215a ◽

2021 ◽

Author(s):

A. Akrouchi ◽

H. Benzidi ◽

A. Al-Shami ◽

A. El kenz ◽

A. Benyoussef ◽

...

Keyword(s):

Solid State ◽

Dft Calculations ◽

First Principles ◽

Solid State Electrolyte ◽

New Class ◽

First Principles Study ◽

Solid State Batteries

The closo-dodecaborates M2B12H12 (M = Li, Na, K) are studied using first-principles DFT calculations, where this emerging category of BnHn materials is considered as a new class of candidate electrolytes for solid-state batteries.

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Assigning powders to crystal structures by high-resolution1H–1H double quantum and1H–13C J-INEPT solid-state NMR spectroscopy and first principles computation. A case study of penicillin G

Physical Chemistry Chemical Physics ◽

10.1039/b605227d ◽

2006 ◽

Vol 8 (29) ◽

pp. 3418-3422 ◽

Cited By ~ 65

Author(s):

Nicolas Mifsud ◽

Bénédicte Elena ◽

Chris J. Pickard ◽

Anne Lesage ◽

Lyndon Emsley

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

Crystal Structures ◽

First Principles ◽

Solid State Nmr ◽

Penicillin G ◽

Double Quantum ◽

Solid State Nmr Spectroscopy

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Dual approach for concomitant monitoring of dissolution and transformation at solid-state. Mebendazole salts case study

Journal of Drug Delivery Science and Technology ◽

10.1016/j.jddst.2019.101344 ◽

2020 ◽

Vol 55 ◽

pp. 101344 ◽

Cited By ~ 1

Author(s):

Gerardo E. Camí ◽

Elena V. Brusau ◽

Griselda E. Narda ◽

Rubén M. Maggio

Keyword(s):

Solid State ◽

Dual Approach

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Na–CO2 Battery with NASICON-Structured Solid-State Electrolyte

Nano Energy ◽

10.1016/j.nanoen.2021.105972 ◽

2021 ◽

pp. 105972

Author(s):

Zizheng Tong ◽

Shu-Bo Wang ◽

Mu-Huai Fang ◽

Yen-Ting Lin ◽

Kun Ta Tsai ◽

...

Keyword(s):

Solid State ◽

Solid State Electrolyte

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Switching-On Fluorescence by Copper (II) and Basic Anions: A Case Study with a Pyrene-Functionalized Squaramide

Molecules ◽

10.3390/molecules26051301 ◽

2021 ◽

Vol 26 (5) ◽

pp. 1301

Author(s):

Giacomo Picci ◽

Jessica Milia ◽

Maria Carla Aragoni ◽

Massimiliano Arca ◽

Simon J. Coles ◽

...

Keyword(s):

Solid State ◽

Copper Complex ◽

Receptor Complex ◽

Emission Properties ◽

Naked Eye ◽

Intense Emission ◽

Uv Lamp

The new symmetric acyclic N,N’-bis(1-pyrenyl) squaramide (H2L) functionalized with the pyrene moiety as a fluorogenic fragment has been designed and its ability to selectively detect specific anions and metals investigated. H2L selectively binds Cl− both in solution (DMSO 0.5% H2O and MeCN) and in the solid state, and allows to selectively detect Cu2+ in MeCN with the formation of a 2:1 metal-receptor complex, with a green intense emission appreciable by naked eye under the UV lamp. The H2L copper complex preserves its emission properties in the presence of Cl−. The addition of basic anions (OH−, CN−, and F−) up to 10 equivalents caused the deprotonation of the squaramide NHs and a dramatic change of the emission properties of the H2L copper complex.

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