Exploring the interaction between lithium ion and defective graphene surface using dispersion corrected DFT studies

Journal Article · Tue Oct 15 00:00:00 EDT 2013 · ECS Transactions, 53(10):23-32

DOI:https://doi.org/10.1149/05310.0023ecst· OSTI ID:1115820

Vijayakumar, M.; Hu, Jian Z.

To analyze the lithium ion interaction with realistic graphene surfaces, we carried out dispersion corrected DFT-D3 studies on graphene with common point defects and chemisorbed oxygen containing functional groups along with defect free graphene surface. Our study reveals that, the interaction between lithium ion (Li+) and graphene is mainly through the delocalized π electron of pure graphene layer. However, the oxygen containing functional groups pose high adsorption energy for lithium ion due to the Li-O ionic bond formation. Similarly, the point defect groups interact with lithium ion through possible carbon dangling bonds and/or cation-π type interactions. Overall these defect sites render a preferential site for lithium ions compared with pure graphene layer. Based on these findings, the role of graphene surface defects in lithium battery performance were discussed.

• Research Organization: Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
• Sponsoring Organization: USDOE
• DOE Contract Number: AC05-76RL01830
• OSTI ID: 1115820
• Report Number(s): PNNL-SA-91592; 30406
• Journal Information: ECS Transactions, 53(10):23-32, Journal Name: ECS Transactions, 53(10):23-32
• Country of Publication: United States
• Language: English

Related Subjects

Environmental Molecular Sciences Laboratory