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Lithiation Properties of Sp2 Carbon Allotropes by Lherbier, Aurélien ;Vander Marcken, Gil ;Van Troeye, Benoît ;Botello-Méndez, Andrés Rafael ;Adjizian, Jean-Joseph ;Hautier, Geoffroy ;Gonze, Xavier ;Rignanese, Gian-Marco ;Charlier, Jean-Christophe is a Materials Science article available to read on EtoBox.

What is Lithiation Properties of Sp2 Carbon Allotropes about?

Increasing the storage capacity of lithium electrodes, without altering their cyclability, is one of the key challenges for modern ion-based batteries. For graphite-based anodes, the well-known capacity limit is ∼370 mAh/g, which corresponds to a lithium composition of Li 1 C 6 . Lithium intercalation is accompanied by a volume expansion of ∼10%. In the present work, accurate first-principles methods are used to investigate the performance of different bulk sp 2 carbon allotropes as anodes in lithium-ion batteries. Compared to graphite, which is an alternated stack of graphene layers (Bernal stacking) exhibiting a perfect hexagonal tiling, the layers of the other stacked systems considered are constructed from various polygonal carbon rings, such as squares, pentagons, hexagons, heptagons, octagons, and dodecagons. These sp 2 allotropes, which appear locally in defective graphene and grain boundaries, can exhibit a substantial increase in specific capacity with respect to graphite (up to a factor of two, i.e., Li 2 C 6 ) with only a relatively small volume expansion (at most 25%). The mechanisms for this predicted increase in the number of lithium atoms that can be hosted in these

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Author

Lherbier, Aurélien ;Vander Marcken, Gil ;Van Troeye, Benoît ;Botello-Méndez, Andrés Rafael ;Adjizian, Jean-Joseph ;Hautier, Geoffroy ;Gonze, Xavier ;Rignanese, Gian-Marco ;Charlier, Jean-Christophe

Publisher

American Physical Society (APS)

Published

2018

Language

EN

Field

Materials Science (Physical Sciences)