Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 11, Issue 8, Pages 2891-2895Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.0c00819
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- Sigma2 [NN9566k]
- Faculty of Natural Sciences at NTNU
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Dendrite formation on Li metal anodes hinders commercialization of more energy-dense rechargeable batteries. Here, we use the migration energy barrier (MEB) for surface transport as a descriptor for dendrite nucleation and compare Li to Mg. Density functional theory calculations show that the MEB for the hexagonal close-packed structure is 40 and 270 meV lower than that of the body-centered cubic structure for Li and Mg, respectively. This is suggested as a reason why Mg surfaces are less prone to form dendrites than Li. We show that the close-packed facets exhibit lower MEBs because of smaller changes in atomic coordination during migration and thereby less surface distortion.
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