The effect of edge termination on Li+ ion adsorption of pristine and defected graphene sheets
S Shanmugam, S Nachimuthu… - Journal of Materials …, 2020 - Springer
Graphene-based nanomaterials have attracted great attention for energy storage application
in supercapacitors and batteries, along with challenges and perspectives in the exciting …
in supercapacitors and batteries, along with challenges and perspectives in the exciting …
First-principles analysis of defect-mediated Li adsorption on graphene
To evaluate the possible utility of single layer graphene for applications in Li ion batteries,
an extensive series of periodic density functional theory (DFT) calculations are performed on …
an extensive series of periodic density functional theory (DFT) calculations are performed on …
Density functional theory study on the adsorption of alkali metal ions with pristine and defected graphene sheet
S Sangavi, N Santhanamoorthi, S Vijayakumar - Molecular Physics, 2019 - Taylor & Francis
The graphene-based materials along with the adsorption of alkali metal ions are suitable for
energy conversion and storage applications. Hence in the present work, we have …
energy conversion and storage applications. Hence in the present work, we have …
New Findings on an Old Question: Can Defect‐Free Graphene Monolayers be Superior Metal‐Ion Battery Anodes?
Graphene has numerous extraordinary properties and applications, ranging from water
purification to energy storage. Previous studies identified that defect‐free graphene …
purification to energy storage. Previous studies identified that defect‐free graphene …
[HTML][HTML] Large vacancy-defective graphene for enhanced lithium storage
Z Cheng, X Zhang, H Zhang, H Liu, X Yu, X Dai, G Liu… - Carbon Trends, 2023 - Elsevier
For lithium-ion batteries (LIBs), the dilemma of low-capacity commercial graphite electrode
has forced researchers to keep developing high-capacity electrodes. While two-dimensional …
has forced researchers to keep developing high-capacity electrodes. While two-dimensional …
Sodium adsorption and intercalation in bilayer graphene from density functional theory calculations
S Yang, S Li, S Tang, W Dong, W Sun, D Shen… - Theoretical Chemistry …, 2016 - Springer
The Na-ion batteries as a low-cost alternative to the Li-ion batteries have attracted
considerable attention. The unique properties of bilayer graphene make it attractive for the …
considerable attention. The unique properties of bilayer graphene make it attractive for the …
First-principles investigation of adsorption and diffusion of ions on pristine, defective and B-doped graphene
W Wan, H Wang - Materials, 2015 - mdpi.com
We performed first-principles calculations to reveal the possibility of applying pristine,
defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It …
defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It …
Enhanced Li+ ion adsorption on pristine and defected graphene via organic radical interaction–A DFT study
S Shanmugam, S Nachimuthu… - Physica B: Condensed …, 2021 - Elsevier
Recently, organic radical compounds have attracted much attention for their utility as
electrodes in rechargeable Lithium-ion batteries due to their cost-effective, ecofriendly, and …
electrodes in rechargeable Lithium-ion batteries due to their cost-effective, ecofriendly, and …
First-principles insight into Li and Na ion storage in graphene oxide
SY Zhong, J Shi, WW Luo, XL Lei - Chinese Physics B, 2019 - iopscience.iop.org
The structural, electronic, and adsorption properties of Li/Na ions on graphene decorated by
epoxy groups are investigated by first-principles calculations based on density functional …
epoxy groups are investigated by first-principles calculations based on density functional …
Nitrogen-doped graphene nanosheets as anode materials for lithium ion batteries: a first-principles study
C Ma, X Shao, D Cao - Journal of Materials Chemistry, 2012 - pubs.rsc.org
First-principles calculations are performed to investigate the effects of the electron-deficiency
of N-doped graphenes on their application in lithium ion batteries (LIBs), where three …
of N-doped graphenes on their application in lithium ion batteries (LIBs), where three …