Atomistic Simulation Protocol for Improved Design of Si-O-C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field

Title
Atomistic Simulation Protocol for Improved Design of Si-O-C Hybrid Nanostructures as Li-Ion Battery Anodes: ReaxFF Reactive Force Field
Authors
이광렬한상수여병철정현윤강섭이홍우김형준
Keywords
Si-O-C hybrid nanostructure; Li-Ion battery; Anode; Reactive force field; Molecular dynamics
Issue Date
2017-10
Publisher
The Journal of Physical Chemistry C
Citation
VOL 121-23275
Abstract
Recently, silicon− oxygen− carbon hybrid nanostructures have received great attention as a promising anode material for Li-ion batteries, for which their diverse structures can be synthesized. Here, using molecular dynamics (MD) simulations with a reactive force field (ReaxFF), we studied the atomistic lithiation behaviors of sp2 carboncoated Si and SiOx nanostructures, such as nanowires (NWs) and nanoparticles (NPs), in which various kinds and sizes of carbonaceous coating layers were explored. The introduction of an sp2 carbonaceous coating layer to Si-based anodes makes Li diffusion more facile, which leads to improved battery performances such as faster charge/discharge rates. Moreover, the carbonaceous coating layer can also provide a buffer effect to volume changes during lithiation along with the well-known functions of preventing the loss of electrical continuity and increasing electrical conductivity of Si-based anodes. However, a thick carbonaceous coating layer can strongly suppress the volume expansion behavior of Si-based nanostructures and thus prevent Li penetration into the nanostructures, leading to a very low Li capacity. According to our ReaxFF-MD simulations, the critical size of the carbonaceous coating layer that can act as a buffer layer is approximately C/Si = 2.4, which is the circumference ratio of the carbonaceous coating layer over the Si NWs. For a coating layer that has a higher ratio, Li cannot penetrate into the Si NWs; instead, they exist only on and in the sp2 coating layers including in the spaces between two graphene layers. Moreover, the shape of the Si nanostructures (e.g., NW and NP) does little to affect the anode properties, such as Li capacity and volume change, although Si NP confined in a carbon nanotube shows anisotropic volume expansion behavior during lithiation. We expect that the ReaxFF will provide a useful protocol for designing Si− O− C hybrid a
URI
http://pubs.kist.re.kr/handle/201004/69685
ISSN
1932-7447
Appears in Collections:
KIST Publication > Article
Files in This Item:
There are no files associated with this item.
Export
RIS (EndNote)
XLS (Excel)
XML


qrcode

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.

BROWSE