Si doped T6 carbon structure as an anode material for Li-ion batteries: An ab initio study.

ABSTRACT: First-principles calculations are performed to identify the pristine and Si doped 3D metallic T6 carbon structure (having both sp² and sp³ type hybridization) as a new carbon based anode material. The π electron of C₂ atoms (sp² bonded) forms an out of plane network that helps to capture the Li atom. The highest Li storage capacity of Si doped T6 structure with conformation Li_1.7Si₁C₅ produces theoretical specific capacity of 632 mAh/g which substantially exceeding than graphite. Also, open-circuit voltage (OCV) with respect to Li metal shows large negative when compared to the pristine T6 structure. This indicates modifications in terms of chemical properties are required in anode materials for practical applicat

SUBMITTER: Rajkamal A 

PROVIDER: S-EPMC5124951 | biostudies-literature | 2016 Nov

REPOSITORIES: biostudies-literature