Dataset Information

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 ? 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 Li1.7Si1C5 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 application. Among various doped (Si, Ge, Sn, B, N) configuration, Si doped T6 structure provides a stable positive OCV for high Li concentrations. Likewise, volume expansion study also shows Si doped T6 structure is more stable with less pulverization and substantial capacity losses in comparison with graphite and silicon as an anode materials. Overall, mixed hybridized (sp2?+?sp3) Si doped T6 structure can become a superior anode material than present sp2 hybridized graphite and sp3 hybridized Si structure for modern Lithium ion batteries.

SUBMITTER: Rajkamal A

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

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

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

Rajkamal A A Kumar E Mathan EM Kathirvel V V Park Noejung N Thapa Ranjit R

Scientific reports 20161128

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 Li1.7Si1C5 produces theoretical specific capac ...[more]

PMID: 27892532

Similar Datasets

Project description:Silicon with the properties of high capacity capability, moderate working potential, environmental sensitivity, and existence are the highly promising anode materials for lithium-ion batteries. Silicon anodes have disadvantageous properties and advantages like 300% volume change during lithium insertion and extraction process that can result in capacity fading and a shorter lifetime of the battery. In the literature, different optimizations of Silicon with different nanomaterials or composite materials, in different ratios, and with different binders and different procedures have been studied. The physical mixing of silicon with carbon provides a good performance by combining the high lithium storage capacity of the silicon and the good mechanical and conductive properties of carbon. Binders are one of the other factors affecting the performance of the Si/C anodes. In this study, different ratios of silicon/graphite combinations were tested. The Si/C hybrid material provides an advantageous and efficient use for innovative lithium-ion anodes and available lithium-ion battery technology when the Si/C match performs a suitable combination of two material properties, such as the high lithium storage capacity of silicon and the conductive properties of carbon. This study is aimed to improve the performance of the cell by changing the amount of active material and polymer in the electrode by finding the most appropriate amount of active substance and binder polymer ratio in the electrode. The electrochemical result of the composition, which compensates for the problems caused by the volume expansion of the silicon by using less silicon, showed higher capacitive properties, as it exhibits better adhesion among these compositions with a higher binder ratio. This study resulted in more than 1000 mAh/g specific capacity after 100 cycles at C/3 rate and structural characterization of the samples before and after cycling provided information about the electrode content.

Dataset Information

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

Publications

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

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets