journal article·2017-01

Improved lithium adsorption in boron- and nitrogen-substituted graphene derivatives

Murugan Lalitha, Shivaraja Selva Mahadevan, Senthilkumar Lakshmipathi

Journal of Materials Science· Volume 52· Issue 2
Publisher page

Abstract

We present the results from density functional theory calculations of the lithium adsorption on various forms of boron- and nitrogen-doped graphene derivatives. Encouraging results are noticed for the lithium adsorption on the boron-doped graphyne model. The acetylenic linkage increases the lithium adsorption affinity but decreases the gravimetric densities marginally in bare, boron/nitrogen-doped graphene derivatives. From lithiation potential, gravimetric density, and specific capacity values, we notice boronated graphyne as a highly suitable anode material for Li-ion batteries.
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Research context

OpenAlex topics: Advancements in Battery Materials · Graphene research and applications · Advanced Battery Materials and Technologies

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