Lithium and magnesium exhibit rather different properties as battery anode materials with respect to the phenomenon of dendrite formation which can lead to short-circuits in batteries. Diffusion processes are the key to understanding structure forming processes on surfaces. Therefore, we have determined adsorption energies and barriers for the self-diffusion on Li and Mg using periodic density functional theory calculations and contrasted the results to Na which is also regarded as a promising electrode material in batteries. According to our calculations, magnesium exhibits a tendency towards the growth of smooth surfaces as it exhibits lower diffusion barriers than lithium and sodium, and as an hcp metal it favors higher-coordinated configurations in contrast to the bcc metals Li and Na. These characteristic differences are expected to contribute to the unequal tendencies of these metals with respect to dendrite growth.
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7 November 2014
Research Article|
November 07 2014
Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growth Available to Purchase
Markus Jäckle;
Markus Jäckle
Institute of Theoretical Chemistry,
Ulm University
, 89069 Ulm, Germany
and Helmholtz Institut Ulm (HIU) Electrochemical Energy Storage
, 89069 Ulm, Germany
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Axel Groß
Axel Groß
Institute of Theoretical Chemistry,
Ulm University
, 89069 Ulm, Germany
and Helmholtz Institut Ulm (HIU) Electrochemical Energy Storage
, 89069 Ulm, Germany
Search for other works by this author on:
Markus Jäckle
Institute of Theoretical Chemistry,
Ulm University
, 89069 Ulm, Germany
and Helmholtz Institut Ulm (HIU) Electrochemical Energy Storage
, 89069 Ulm, Germany
Axel Groß
Institute of Theoretical Chemistry,
Ulm University
, 89069 Ulm, Germany
and Helmholtz Institut Ulm (HIU) Electrochemical Energy Storage
, 89069 Ulm, Germany
J. Chem. Phys. 141, 174710 (2014)
Article history
Received:
September 15 2014
Accepted:
October 23 2014
Citation
Markus Jäckle, Axel Groß; Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growth. J. Chem. Phys. 7 November 2014; 141 (17): 174710. https://doi.org/10.1063/1.4901055
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