Berlin 2015 – wissenschaftliches Programm
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O: Fachverband Oberflächenphysik
O 97: Nanostructure at Surfaces: Structures and Properties
O 97.6: Vortrag
Freitag, 20. März 2015, 11:45–12:00, MA 005
Theoretical study of structure of solid electrolyte interphase — •Sara Panahian Jand and Payam Kaghazchi — Physikalische und Theoretische Chemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin, Germany
Solid electrolyte interphase (SEI) is a heterogeneous layer that is formed on the surface of electrodes (e.g. graphite) in Li-ion batteries during the first charging cycles. The SEI layer plays a key role in the safety, irreversible capacity loss, cycle life, and calendar lifetime of Li-ion batteries. Therefore, fundamental understanding of the structure of SEI layer is a prerequisite for developing advanced electrode materials. In this work, we study the structure and growing mechanism of LiF (a main component of a SEI layer) on graphene using density fiunctional theory (DFT) calculations and electrostatic models. DFT calculations show that, independent of being in contact or not with a graphene surface, crystalline-LiF nanoclusters with (100) facets grow in a three-dimensional mode. This result is in agreement with experimental observations [1]. We also find that the stability of LiF nanoclusters can be predicted by a simple electrostatic model [2]. This model can also be used to study other inorganic components of the SEI layer such as Li2O and Li2CO3 [3].
[1] S. Chattopadhyay et al., Chem. Mater., 24, 3038 (2012)
[2] S. Panahian Jand and P. Kaghazchi, J. Phys.: Condens. Matter, 26, 262001 (2014)
[3] S. Panahian Jand and P. Kaghazchi, in preparation