Lattice thermal conductivity of NaCoO<sub>2</sub> and LiCoO<sub>2</sub> intercalation materials studied by hybrid density functional theory

Mattila, Nina; Karttunen, Antti J.

doi:10.1088/2053-1591/aba3e5

Cited by 10 publications

(7 citation statements)

References 45 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The used basis sets have been derived from the molecular Karlsruhe basis sets and are identical to our previous study on fully intercalated, nonmagnetic

{LiCoO}_{2}

and

{NaCoO}_{2}

. [ 24,35 ]…”

Section: Computational Detailsmentioning

confidence: 99%

“…[ 44 ] Phonopy uses a supercell approach in combination with atomic finite displacement method. Based on our previous benchmark calculations for

{LiCoO}_{2}

and

{NaCoO}_{2}

, [ 24 ] phonon supercell dimensions of about 10 Å were considered sufficient to obtain converged phonon dispersion relations. The following phonon supercells were applied:

3 \times 3 \times 2

for

{CoO}_{2}

3 \times 4 \times 2

for

{Li}_{0.5} {CoO}_{2}

2 \times 2 \times 1

for Na 0.5 CoO 2 , and

4 \times 4 \times 4

for (Li,Na)CoO

_{2}

, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The used basis sets have been derived from the molecular Karlsruhe basis sets and are identical to our previous study on fully intercalated, nonmagnetic LiCoO 2 and NaCoO 2 . [24,35] In order to take into account the weak interlayer van der Waals interactions between adjacent layers in CoO 2 , we used the empirical D3 dispersion correction with zero-damping and three-body interaction term (ABC) in the geometry optimization and phonon calculations for the CoO 2 end member with x ¼ 0. [36,37] The zero-damping scheme was utilized as we have previously reported the Becke-Johnson damping to overestimate the interlayer interaction in TiS 2 , ZrS 2 , and HfS 2 .…”

Section: Computational Detailsmentioning

confidence: 99%

“…We have discussed the literature related to the fully intercalated, nonmagnetic

{LiCoO}_{2}

and

{NaCoO}_{2}

in a recent article and will not repeat them here. [ 24 ]…”

Section: Introductionmentioning

confidence: 99%

“…We have discussed the literature related to the fully intercalated, nonmagnetic LiCoO 2 and NaCoO 2 in a recent article and will not repeat them here. [24] Here, we investigate the electronic properties and lattice dynamics of layered alkali metal oxides Li x CoO 2 and Na x CoO 2 using hybrid density functional methods. We study the effect of the doping level x (x ¼ 0, 0.5, 1) and the alkali metal type (Li vs Na).…”

Section: Introductionmentioning

confidence: 99%

See 4 more Smart Citations

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Mattila

Karttunen

2022

Physica Status Solidi (b)

Self Cite

View full text Add to dashboard Cite

A systematic hybrid density functional theory study on the electronic and vibrational properties of MxCoO2 compounds with M = Li, Na and is reported. The used DFT‐PBE0 method describes the structural parameters of the studied compounds well in comparison to experimental data. All studied magnetic species are treated as ferromagnets and the Co(IV) atoms possess a magnetic moment of 1.2 μB. At 0 K, favors a monoclinic structure very close to trigonal symmetry and behaves as a Mott insulator. The electronic bandgap increases as x increases from 0 to 1. The simulated infrared and Raman spectra together with full phonon dispersion relations show that the intercalation of Li and Na ions affects the lattice dynamics of CoO2 in a different way.

show abstract

“…The used basis sets have been derived from the molecular Karlsruhe basis sets and are identical to our previous study on fully intercalated, nonmagnetic

{LiCoO}_{2}

and

{NaCoO}_{2}

. [ 24,35 ]…”

Section: Computational Detailsmentioning

confidence: 99%

“…[ 44 ] Phonopy uses a supercell approach in combination with atomic finite displacement method. Based on our previous benchmark calculations for

{LiCoO}_{2}

and

{NaCoO}_{2}

, [ 24 ] phonon supercell dimensions of about 10 Å were considered sufficient to obtain converged phonon dispersion relations. The following phonon supercells were applied:

3 \times 3 \times 2

for

{CoO}_{2}

3 \times 4 \times 2

for

{Li}_{0.5} {CoO}_{2}

2 \times 2 \times 1

for Na 0.5 CoO 2 , and

4 \times 4 \times 4

for (Li,Na)CoO

_{2}

, respectively.…”

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

“…We have discussed the literature related to the fully intercalated, nonmagnetic

{LiCoO}_{2}

and

{NaCoO}_{2}

in a recent article and will not repeat them here. [ 24 ]…”

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Mattila

Karttunen

2022

Physica Status Solidi (b)

Self Cite

View full text Add to dashboard Cite

show abstract

Thermal transport in lithium-ion battery: A micro perspective for thermal management

Xiang

Zhou

et al. 2021

Front. Phys.

View full text Add to dashboard Cite

Separation of Li and Co From LiCoO2 Cathode Material Through Aluminothermic Reduction: Investigation of the Thermite Reaction

Nababan,

Mukhlis,

Durandet

et al. 2024

Metall Mater Trans B

View full text Add to dashboard Cite

Aluminum can be used as a reductant for metal oxide reduction processes. This study investigates the reaction between Al with LiCoO2 in the context of recycling and separation of Li and Co from end-of-life battery cathode material. Specifically, this work attempts to investigate the initiation of the ignition of the thermite reaction. Both thermodynamic assessments and experimental work were carried out on the LiCoO2-Al system in the range of 750 °C to 1020 °C with three different amounts of Al additions in the sample, i.e., 11 wt pct, 20 wt pct, and 28 wt pct. It was found that the amount of Al (composition of the sample), the sample weight, and the initial heating temperature affect the occurrence of spontaneous ignition of the thermite reaction in the system leading to the partial/full melting of the sample. A function of Biot number and temperature was utilized to construct maps showing the onset of ignition where it was found that samples with large Biot numbers tend to ignite. In addition, higher Al addition, sample mass, and temperature were likely to generate ignition. The ignition was found to govern the type of end products of Li and Co; for example, the Li was distributed to gas as Li(g) and slag as LiAlO2 while Co could be extracted as Co metal or Co-Al alloy. The 11 wt pct and 20 wt pct Al addition to the samples resulted in a pure metallic cobalt product, whereas 28 wt pct Al addition resulted in CoAl alloy with a composition of 86.1 wt pct Co and 13.9 wt pct Al. The final product of the vaporized Li was in the form of Li(OH) due to the exposure to water vapor in the atmosphere upon collection. This aluminothermic approach is considered as a promising method to recover Li and Co from waste LiCoO2.

show abstract

Lattice thermal conductivity of NaCoO₂ and LiCoO₂ intercalation materials studied by hybrid density functional theory

Cited by 10 publications

References 45 publications

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Thermal transport in lithium-ion battery: A micro perspective for thermal management

Separation of Li and Co From LiCoO2 Cathode Material Through Aluminothermic Reduction: Investigation of the Thermite Reaction

Contact Info

Product

Resources

About

Lattice thermal conductivity of NaCoO2 and LiCoO2 intercalation materials studied by hybrid density functional theory

Cited by 10 publications

References 45 publications

Electronic Properties and Lattice Dynamics of LixCoO2 and NaxCoO2 (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Electronic Properties and Lattice Dynamics of LixCoO2 and NaxCoO2 (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Thermal transport in lithium-ion battery: A micro perspective for thermal management

Separation of Li and Co From LiCoO2 Cathode Material Through Aluminothermic Reduction: Investigation of the Thermite Reaction

Contact Info

Product

Resources

About

Lattice thermal conductivity of NaCoO₂ and LiCoO₂ intercalation materials studied by hybrid density functional theory

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory

Electronic Properties and Lattice Dynamics of Li_xCoO₂ and Na_xCoO₂ (x = 0, 0.5, 1) Studied by Hybrid Density Functional Theory