A First Principles Study of Lithium Adsorption in Nanoporous Graphene

Liudmyla Barabanova; Alper Buldum

doi:10.20944/preprints202409.0146.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Version 1 : Received: 30 August 2024 / Approved: 2 September 2024 / Online: 3 September 2024 (09:33:49 CEST)

Nanoporous graphene structures have high accessible surface area for lithium-ion adsorption or intercalation. Here, we present theoretical investigations on lithium-ion adsorption mechanism in a graphene nanopore. Ab initio electronic structure calculations are performed based on density functional theory. We also study different lithium-ion distributions in graphene nanopores to determination multilayer lithium-nanoporous graphene structures for lithium-ion batteries. We believe, these multilayer nanoporous graphene nanostructures with more pores opening can offer improved capacity and better rate performance for energy storage applications.

nanoporous graphene; lithium adsorption; ab initio calculations; lithium-ion batteries

Physical Sciences, Condensed Matter Physics

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A First Principles Study of Lithium Adsorption in Nanoporous Graphene

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