scholarly journals Defect Chemistry and Na-Ion Diffusion in Na3Fe2(PO4)3 Cathode Material

Materials ◽  
2019 ◽  
Vol 12 (8) ◽  
pp. 1348 ◽  
Author(s):  
Navaratnarajah Kuganathan ◽  
Alexander Chroneos
Keyword(s):  
Activation Energy ◽  
Computational Modeling ◽  
Cathode Material ◽  
Iron Phosphate ◽  
Defect Chemistry ◽  
Intrinsic Defect ◽  
Ion Diffusion ◽  
Energy Process ◽  
Modeling Techniques ◽  
Diffusion Paths

In this work, we employ computational modeling techniques to study the defect chemistry, Na ion diffusion paths, and dopant properties in sodium iron phosphate [Na3Fe2(PO4)3] cathode material. The lowest intrinsic defect energy process (0.45 eV/defect) is calculated to be the Na Frenkel, which ensures the formation of Na vacancies required for the vacancy-assisted Na ion diffusion. A small percentage of Na-Fe anti-site defects would be expected in Na3Fe2(PO4)3 at high temperatures. Long-range diffusion of Na is found to be low and its activation energy is calculated to be 0.45 eV. Isovalent dopants Sc, La, Gd, and Y on the Fe site are exoergic, meaning that they can be substituted experimentally and should be examined further. The formation of Na vacancies and Na interstitials in this material can be facilitated by doping with Zr on the Fe site and Si on the P site, respectively.

scholarly journals Defect Process, Dopant Behaviour and Li Ion Mobility in the Li2MnO3 Cathode Material

Energies ◽  
2019 ◽  
Vol 12 (7) ◽  
pp. 1329 ◽  
Author(s):  
Navaratnarajah Kuganathan ◽  
Efstratia Sgourou ◽  
Yerassimos Panayiotatos ◽  
Alexander Chroneos
Keyword(s):  
Cathode Material ◽  
Low Cost ◽  
Lithium Ion ◽  
Intrinsic Defect ◽  
Ion Diffusion ◽  
Simulation Techniques ◽  
Low Toxicity ◽  
Li Ion ◽  
Defect Process ◽  
Lithium Ion Diffusion

Lithium manganite, Li2MnO3, is an attractive cathode material for rechargeable lithium ion batteries due to its large capacity, low cost and low toxicity. We employed well-established atomistic simulation techniques to examine defect processes, favourable dopants on the Mn site and lithium ion diffusion pathways in Li2MnO3. The Li Frenkel, which is necessary for the formation of Li vacancies in vacancy-assisted Li ion diffusion, is calculated to be the most favourable intrinsic defect (1.21 eV/defect). The cation intermixing is calculated to be the second most favourable defect process. High lithium ionic conductivity with a low activation energy of 0.44 eV indicates that a Li ion can be extracted easily in this material. To increase the capacity, trivalent dopants (Al3+, Co3+, Ga3+, Sc3+, In3+, Y3+, Gd3+ and La3+) were considered to create extra Li in Li2MnO3. The present calculations show that Al3+ is an ideal dopant for this strategy and that this is in agreement with the experiential study of Al-doped Li2MnO3. The favourable isovalent dopants are found to be the Si4+ and the Ge4+ on the Mn site.

Direct evidence for two-dimensional oxide-ion diffusion in the hexagonal perovskite-related oxide Ba3MoNbO8.5−δ

2019 ◽  
Vol 7 (23) ◽  
pp. 13910-13916 ◽  
Author(s):  
Masatomo Yashima ◽  
Takafumi Tsujiguchi ◽  
Kotaro Fujii ◽  
Eiki Niwa ◽  
Shunta Nishioka ◽  
...  
Keyword(s):  
Direct Evidence ◽  
Two Dimensional ◽  
Ion Diffusion ◽  
Diffusion Paths ◽  
Oxide Ion

Experimentally visualized two-dimensional O2−–O2–O3– diffusion paths rotating around Ba cations in oxygen deficient Ba3MoNbO8.5−δat 1100 °C.

Lithium tracer diffusion in LiNi0.33Mn0.33Co0.33O2 cathode material for lithium-ion batteries

2021 ◽  
Vol 23 (10) ◽  
pp. 5992-5998
Author(s):  
Daniel Uxa ◽  
Helen J. Holmes ◽  
Kevin Meyer ◽  
Lars Dörrer ◽  
Harald Schmidt
Keyword(s):  
Activation Energy ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Tracer Diffusion ◽  
Arrhenius Law

Lithium tracer diffusivities in LiNi0.33Mn0.33Co0.33O2 cathode material for lithium-ion batteries follows the Arrhenius law with an activation energy of 0.85 eV.

Modification of liquid-phase synthesis of lithium-iron phosphate, a cathode material for lithium-ion battery

2012 ◽  
Vol 85 (6) ◽  
pp. 879-882 ◽  
Author(s):  
E. N. Kudryavtsev ◽  
R. V. Sibiryakov ◽  
D. V. Agafonov ◽  
V. N. Naraev ◽  
A. V. Bobyl’
Keyword(s):  
Liquid Phase ◽  
Cathode Material ◽  
Lithium Ion Battery ◽  
Lithium Iron Phosphate ◽  
Lithium Ion ◽  
Iron Phosphate ◽  
Phase Synthesis

scholarly journals MgFeSiO4 as a potential cathode material for magnesium batteries: ion diffusion rates and voltage trends

2017 ◽  
Vol 5 (25) ◽  
pp. 13161-13167 ◽  
Author(s):  
Jennifer Heath ◽  
Hungru Chen ◽  
M. Saiful Islam
Keyword(s):  
Energy Density ◽  
Cathode Material ◽  
Lithium Ion Batteries ◽  
Lithium Ion ◽  
Ion Diffusion ◽  
Diffusion Rates ◽  
Magnesium Batteries ◽  
Rechargeable Magnesium Batteries

Developing rechargeable magnesium batteries has become an area of growing interest as an alternative to lithium-ion batteries largely due to their potential to offer increased energy density from the divalent charge of the Mg ion.

Electrochemical Behavior of LiFePO4 in Aqueous Lithium Hydroxide Electrolyte

2006 ◽  
Vol 320 ◽  
pp. 271-274 ◽  
Author(s):  
Minakshi Manickam ◽  
Pritam Singh ◽  
Touma B. Issa ◽  
Stephen Thurgate ◽  
Kathryn Prince
Keyword(s):  
Cathode Material ◽  
Electrochemical Behavior ◽  
Iron Phosphate ◽  
Lithium Hydroxide

The electrochemistry of olivine-type iron phosphate (FePO4) as a battery cathode material, in aqueous lithium hydroxide (LiOH), has been investigated. The material forms intercalated LiFePO4 reversibly on electroreduction/oxidation. The formation of Fe3O4 phase, in addition to the regeneration of FePO4 during reverse oxidation of LiFePO4, also occurs. In this regard, the mechanism of FePO4 discharge/charge in aqueous LiOH differs from that in non-aqueous solvents.

scholarly journals Conditionals on crutches: Expanding the modal horizon

2020 ◽  
Author(s):  
Dario Paape ◽  
Malte Zimmermann
Keyword(s):  
Computational Modeling ◽  
Reaction Times ◽  
Process Models ◽  
Cognitive Mechanisms ◽  
Value Judgments ◽  
Value Judgment ◽  
Counterfactual Conditionals ◽  
Modeling Techniques ◽  
On Line ◽  
Truth Value

Using truth-value judgment tasks, we investigated the on-line processing of counterfactual conditionals such as "If kangaroos had no tails, they would topple over". Face-value plausibility of the counterfactual as well as the complexity of the antecedent were manipulated. Results show that readers' judgments deviate from face-value plausibility more often when the antecedent is complex, and when the counterfactual is plausible rather than implausible. We interpret our results based on the modal horizon assumption of von Fintel (2001) and argue that they are compatible with a variably strict semantics for counterfactuals (Lewis, 1973). We make use of computational modeling techniques to account for reaction times and truth-value judgments simultaneously, showing that implementing detailed process models deepens our understanding of the cognitive mechanisms triggered by linguistic stimuli.

Regeneration cathode material mixture from spent lithium iron phosphate batteries

2018 ◽  
Vol 29 (11) ◽  
pp. 9283-9290 ◽  
Author(s):  
Lihua Wang ◽  
Jian Li ◽  
Hongming Zhou ◽  
Zuqiong Huang ◽  
Shengdong Tao ◽  
...  
Keyword(s):  
Cathode Material ◽  
Lithium Iron Phosphate ◽  
Iron Phosphate

A new sodium iron phosphate as a stable high-rate cathode material for sodium ion batteries

Nano Research ◽  
2018 ◽  
Vol 11 (12) ◽  
pp. 6197-6205 ◽  
Author(s):  
Xiaobo Zhu ◽  
Takashi Mochiku ◽  
Hiroki Fujii ◽  
Kaibin Tang ◽  
Yuxiang Hu ◽  
...  
Keyword(s):  
Cathode Material ◽  
Iron Phosphate ◽  
Sodium Ion ◽  
High Rate ◽  
Sodium Ion Batteries
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