Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening

Here, thermodynamic stability and lithium storage properties of double transition metal M2TiAlC2 o-MAX phases (M = Cr, V, Mo, Nb, Ta, Hf, Zr, Sc, Y, La) are theoretically investigated by density functional theory (DFT) calculation. M2TiAlC2 with a larger M atomic radius shows larger interlayer space...

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Autores principales:	Peng Xiao, Na Jin, Zifeng Lin
Formato:	article
Lenguaje:	EN
Publicado:	Taylor & Francis Group 2021
Materias:	dft calculation o-max phases li-ion battery li-ion diffusion Materials of engineering and construction. Mechanics of materials TA401-492
Acceso en línea:	https://doaj.org/article/7856fbf02756497ba0be1e0065c9cfd3
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spelling	oai:doaj.org-article:7856fbf02756497ba0be1e0065c9cfd32021-11-04T15:51:55ZDouble transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening2166-383110.1080/21663831.2021.1984997https://doaj.org/article/7856fbf02756497ba0be1e0065c9cfd32021-12-01T00:00:00Zhttp://dx.doi.org/10.1080/21663831.2021.1984997https://doaj.org/toc/2166-3831Here, thermodynamic stability and lithium storage properties of double transition metal M2TiAlC2 o-MAX phases (M = Cr, V, Mo, Nb, Ta, Hf, Zr, Sc, Y, La) are theoretically investigated by density functional theory (DFT) calculation. M2TiAlC2 with a larger M atomic radius shows larger interlayer space that may benefit the Li-ion intercalation. A promising theoretical capacity of 276.87 mAh g-1 is predicted for Sc2TiAlC2. The low Li-ion diffusion barriers (0.57–0.64 eV) for M2TiAlC2 indicate the possibility to achieve fast Li-ion diffusion that is crucial for designing high-power batteries. This work provides opportunities to explore MAX phases as promising Li-ion storage materials.Peng XiaoNa JinZifeng LinTaylor & Francis Grouparticledft calculationo-max phasesli-ion batteryli-ion diffusionMaterials of engineering and construction. Mechanics of materialsTA401-492ENMaterials Research Letters, Vol 9, Iss 12, Pp 516-522 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	dft calculation o-max phases li-ion battery li-ion diffusion Materials of engineering and construction. Mechanics of materials TA401-492
spellingShingle	dft calculation o-max phases li-ion battery li-ion diffusion Materials of engineering and construction. Mechanics of materials TA401-492 Peng Xiao Na Jin Zifeng Lin Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening
description	Here, thermodynamic stability and lithium storage properties of double transition metal M2TiAlC2 o-MAX phases (M = Cr, V, Mo, Nb, Ta, Hf, Zr, Sc, Y, La) are theoretically investigated by density functional theory (DFT) calculation. M2TiAlC2 with a larger M atomic radius shows larger interlayer space that may benefit the Li-ion intercalation. A promising theoretical capacity of 276.87 mAh g-1 is predicted for Sc2TiAlC2. The low Li-ion diffusion barriers (0.57–0.64 eV) for M2TiAlC2 indicate the possibility to achieve fast Li-ion diffusion that is crucial for designing high-power batteries. This work provides opportunities to explore MAX phases as promising Li-ion storage materials.
format	article
author	Peng Xiao Na Jin Zifeng Lin
author_facet	Peng Xiao Na Jin Zifeng Lin
author_sort	Peng Xiao
title	Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening
title_short	Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening
title_full	Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening
title_fullStr	Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening
title_full_unstemmed	Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening
title_sort	double transition metal-containing m2tialc2 o-max phases as li-ion batteries anodes: a theoretical screening
publisher	Taylor & Francis Group
publishDate	2021
url	https://doaj.org/article/7856fbf02756497ba0be1e0065c9cfd3
work_keys_str_mv	AT pengxiao doubletransitionmetalcontainingm2tialc2omaxphasesasliionbatteriesanodesatheoreticalscreening AT najin doubletransitionmetalcontainingm2tialc2omaxphasesasliionbatteriesanodesatheoreticalscreening AT zifenglin doubletransitionmetalcontainingm2tialc2omaxphasesasliionbatteriesanodesatheoreticalscreening
_version_	1718444721080107008

Double transition metal-containing M2TiAlC2 o-MAX phases as Li-ion batteries anodes: a theoretical screening

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