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Atom-Level Understanding of the Sodiation Process in Silicon Anode Material

Cited 76 time in Web of Science Cited 77 time in Scopus
Authors
Jung, Sung Chul; Jung, Dae Soo; Choi, Jang Wook; Han, Young-Kyu
Issue Date
2014-04
Citation
Journal of Physical Chemistry Letters, Vol.5 No.7, pp.1283-1288
Keywords
ab initio calculationamorphous siliconmolecular dynamicsNa ion batterysodiation
Abstract
Despite the exceptionally large capacities in Li ion batteries, Si has been considered inappropriate for applications in Na ion batteries. We report an atomic-level study on the applicability of a Si anode in Na ion batteries using ab initio molecular dynamics simulations. While crystalline Si is not suitable for alloying with Na atoms, amorphous Si can accommodate 0.76 Na atoms per Si atom, corresponding to a specific capacity of 725 mA h g(-1). Bader charge analyses reveal that the sodiation of an amorphous Si electrode continues until before the local Na-rich clusters containing neutral Na atoms are formed. The amorphous Na0.76Si phase undergoes a volume expansion of 114% and shows a Na diffusivity of 7 x 10(-10) cm(2) s(-1) at room temperature. Overall, the amorphous Si phase turns out quite attractive in performance compared to other alloy-type anode materials. This work suggests that amorphous Si might be a competitive candidate for Na ion battery anodes.
ISSN
1948-7185
URI
http://hdl.handle.net/10371/164596
DOI
https://doi.org/10.1021/jz5002743
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College of Engineering/Engineering Practice School (공과대학/대학원)Dept. of Chemical and Biological Engineering (화학생물공학부)Journal Papers (저널논문_화학생물공학부)
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