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First‐Principles Studies on the Atomistic Properties of Metallic Magnesium as Anode Material in Magnesium‐Ion Batteries

Fiesinger, Florian; Gaissmaier, Daniel 1; Borg, Matthias; Jacob, Timo 1
1 Helmholtz-Institut Ulm (HIU), Karlsruher Institut für Technologie (KIT)


Rechargeable magnesium-ion batteries (MIBs) are a promising alternative to commercial lithium-ion batteries (LIBs). They are safer to handle, environmentally more friendly, and provide a five-time higher volumetric capacity (3832 mAh cm$^{-3}$) than commercialized LIBs. However, the formation of a passivation layer on metallic Mg electrodes is still a major challenge towards their commercialization. Using density functional theory (DFT), the atomistic properties of metallic magnesium, mainly well-selected self-diffusion processes on perfect and imperfect Mg surfaces were investigated to better understand the initial surface growth phenomena. Subsequently, rate constants and activation temperatures of crucial diffusion processes on Mg(0001) and Mg(10$_{\overline{1}}$ 1) were determined, providing preliminary insights into the surface kinetics of metallic Mg electrodes. The obtained DFT results provide a data set for parametrizing a force field for metallic Mg or performing kinetic Monte-Carlo simulations.

Verlagsausgabe §
DOI: 10.5445/IR/1000146895
DOI: 10.1002/cssc.202200414
Zitationen: 8
Zitationen: 8
Cover der Publikation
Zugehörige Institution(en) am KIT Helmholtz-Institut Ulm (HIU)
Post Lithium Storage (POLiS)
Publikationstyp Zeitschriftenaufsatz
Publikationsdatum 21.07.2022
Sprache Englisch
Identifikator ISSN: 1864-5631, 1864-564X
KITopen-ID: 1000146895
HGF-Programm 38.02.02 (POF IV, LK 01) Components and Cells
Erschienen in ChemSusChem
Verlag Wiley-VCH Verlag
Band 15
Heft 14
Seiten Art.Nr. e202200414
Vorab online veröffentlicht am 30.03.2022
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