NDLI: Si-decorated graphene: a superior media for lithium-ions storage

Content Provider	Springer Nature Link
Author	Sharifi, Narges Ardjmand, Mahdi Ahangari, Morteza Ghorbanzadeh Ganji, Masoud Darvish
Copyright Year	2012
Abstract	The characteristics of lithium adsorption on Si-decorated graphene are investigated using first-principles density functional theory calculations. It is found that the Si atom is strongly adsorbed at the bridge site of the C–C bond with binding energy of about −26.75 kcal/mol. We show that Si decorating turns Si:graphene complex into an electron-deficient system and significantly enhances the Li-storage capacity on the graphene. The obtained results indicate that up to eight Li-ions being adsorbed onto the Si-decorated graphene can form the stable complex. It is found, interestingly, that two Si atoms coated onto double-side of the graphene can strongly adsorb sixteen Li-ions. The analyses of electronic structures show a strong interaction between Li-ions and Si-decorated graphene leading to a high exothermicity. The stability of the sixteen Li-ions adsorbed on the Si:graphene system was evaluated with ab initio molecular dynamics simulation which have been carried out at room temperature. Our first-principles results are relevant to identify the potential applications of Si-decorated graphene as superior media for Li-ions storage.
Starting Page	1473
Ending Page	1483
Page Count	11
File Format	PDF
ISSN	10400400
Journal	Structural Chemistry
Volume Number	24
Issue Number	5
e-ISSN	15729001
Language	English
Publisher	Springer US
Publisher Date	2012-12-18
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Lithium-ions batteries Graphene Adsorption DFT Ab initio MD simulation Computer Applications in Chemistry Physical Chemistry Theoretical and Computational Chemistry
Content Type	Text
Resource Type	Article
Subject	Physical and Theoretical Chemistry Condensed Matter Physics

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