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Title: Microscopic properties of lithium, sodium, and magnesium battery anode materials related to possible dendrite growth

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.
Authors:
;  [1]
  1. Institute of Theoretical Chemistry, Ulm University, 89069 Ulm, Germany and Helmholtz Institut Ulm (HIU) Electrochemical Energy Storage, 89069 Ulm (Germany)
Publication Date:
OSTI Identifier:
22415327
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 17; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; ANODES; BCC LATTICES; DENDRITES; DENSITY FUNCTIONAL METHOD; DIFFUSION BARRIERS; HCP LATTICES; LITHIUM; MAGNESIUM; SELF-DIFFUSION; SODIUM; SURFACES