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Effect of the adsorption of ethylene carbonate on Si surfaces on the Li insertion behavior

Carvalho, A, Rayson, MJ, Briddon, PR and Manzhos, S (2013) Effect of the adsorption of ethylene carbonate on Si surfaces on the Li insertion behavior Chemical Physics Letters.

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Abstract

Effects of the ethylene carbonate (EC) solvent on Li insertion and diffusion in Si anodes are studied using density functional theory. On both (1 0 0) and (1 1 1) reconstructed surfaces of Si, a semi-dissociated (SD) configuration of EC is stable and most favorable for Li insertion, lowering its barrier by up to 0.2 eV vs a clean surface. The less stable molecular adsorption has little effect on Li insertion and diffusion, while the surface ketone formed by dissociating the SD configuration at a cost of 0.6 eV has a strong detrimental effect on Li insertion, increasing its barrier by up to 0.4 eV. © 2013 Elsevier B.V. All rights reserved.

Item Type: Article
Authors :
NameEmailORCID
Carvalho, AUNSPECIFIEDUNSPECIFIED
Rayson, MJm.j.rayson@surrey.ac.ukUNSPECIFIED
Briddon, PRUNSPECIFIEDUNSPECIFIED
Manzhos, SUNSPECIFIEDUNSPECIFIED
Date : 2013
Identification Number : 10.1016/j.cplett.2013.09.006
Depositing User : Symplectic Elements
Date Deposited : 17 May 2017 13:03
Last Modified : 17 May 2017 13:03
URI: http://epubs.surrey.ac.uk/id/eprint/837768

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