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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First-principles study of intercalation of alkali ions in FeSe for solid-state batteries

Chemical Physics Letters ◽

10.1016/j.cplett.2016.07.040 ◽

2016 ◽

Vol 659 ◽

pp. 230-233 ◽

Cited By ~ 10

Author(s):

Zhiqiang Jiang ◽

Xiao Gu ◽

Linxia Wang ◽

Li Huang

Keyword(s):

Solid State ◽

First Principles ◽

Alkali Ions ◽

First Principles Study ◽

Solid State Batteries

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Nanoscale Solid State Batteries Enabled by Thermal Atomic Layer Deposition of a Lithium Polyphosphazene Solid State Electrolyte

Chemistry of Materials ◽

10.1021/acs.chemmater.7b00805 ◽

2017 ◽

Vol 29 (8) ◽

pp. 3740-3753 ◽

Cited By ~ 62

Author(s):

Alexander J. Pearse ◽

Thomas E. Schmitt ◽

Elliot J. Fuller ◽

Farid El-Gabaly ◽

Chuan-Fu Lin ◽

...

Keyword(s):

Solid State ◽

Atomic Layer Deposition ◽

Atomic Layer ◽

Solid State Electrolyte ◽

Layer Deposition ◽

Solid State Batteries

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First principles study on the electronic structure properties of Keggin polyoxometalates on Carbon substrates for solid-state devices

Theoretical Chemistry Accounts ◽

10.1007/s00214-017-2049-3 ◽

2017 ◽

Vol 136 (2) ◽

Cited By ~ 10

Author(s):

Jesús Muñiz ◽

Christian Celaya ◽

Ana Mejía-Ozuna ◽

Ana Karina Cuentas-Gallegos ◽

L. M. Mejía-Mendoza ◽

...

Keyword(s):

Electronic Structure ◽

Solid State ◽

First Principles ◽

First Principles Study ◽

Solid State Devices ◽

Carbon Substrates ◽

Structure Properties

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Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

Chemical Communications ◽

10.1039/c6cc02542k ◽

2016 ◽

Vol 52 (45) ◽

pp. 7186-7204 ◽

Cited By ~ 131

Author(s):

Sharon E. Ashbrook ◽

David McKay

Keyword(s):

Solid State ◽

Nmr Spectroscopy ◽

Dft Calculations ◽

First Principles ◽

Solid State Nmr ◽

Nmr Spectra ◽

First Principles Calculations ◽

Recent Developments ◽

Future Potential ◽

Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

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First-Principles Study of CaB12H12 as a Potential Solid-State Conductor for Ca

10.26434/chemrxiv.12612278 ◽

2020 ◽

Author(s):

Julius Koettgen ◽

Christopher Bartel ◽

Jimmy-Xuan Shen ◽

Kristin Persson ◽

Gerbrand Ceder

Keyword(s):

Rare Earth ◽

Solid State ◽

First Principles ◽

Activation Barrier ◽

Migration Path ◽

First Principles Study ◽

Trivalent Rare Earth

Calcium dodecahydro-closo-dodecaborate, CaB12H12, was calculated to have a percolating Ca migration path with low activation barrier (650 meV). The formation of Ca vacancies required for diffusion was calculated to be thermodynamically feasible by substitution of Ca with Al, Bi, or a number of trivalent rare-earth cations

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35Cl solid-state NMR of HCl salts of active pharmaceutical ingredients: structural prediction, spectral fingerprinting and polymorph recognition

CrystEngComm ◽

10.1039/c4ce00544a ◽

2014 ◽

Vol 16 (31) ◽

pp. 7334-7356 ◽

Cited By ~ 33

Author(s):

Marcel Hildebrand ◽

Hiyam Hamaed ◽

Andrew M. Namespetra ◽

John M. Donohue ◽

Riqiang Fu ◽

...

Keyword(s):

Solid State ◽

Plane Wave ◽

Dft Calculations ◽

First Principles ◽

Solid State Nmr ◽

Active Pharmaceutical Ingredients ◽

Structural Prediction ◽

Pharmaceutical Ingredients

A series of HCl salts of active pharmaceutical ingredients (APIs) have been characterized via35Cl solid-state NMR (SSNMR) spectroscopy and first-principles plane-wave DFT calculations of 35Cl NMR interaction tensors.

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