Dataset

alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019


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Species content of dataset


Name :
alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019
Authors :
Jian-Xing Huang, Gábor Csányi, Jin-Bao Zhao, Jun Cheng, Volker L. Deringer
Description :
A dataset created as part of a combination DFT-ML approach to study three alkali metals (K, Li, Na) in model carbon systems at a range of densities and degrees of disorder. The purpose of the study was to investigate the properties of alkali metals in hard (non-graphitising) and nanoporous carbons as potential anode materials for battery technology.
DOI :
https://doi.org/10.60732/441f40b7 https://commons.datacite.org/doi.org/10.60732/441f40b7
Cite As :
Huang, J., Csányi, G., Zhao, J., Cheng, J., and Deringer, V. L. "alkali-metal intercalation in disordered carbon anode materials JMCA2019." ColabFit, 2024. https://doi.org/10.60732/441f40b7.
ColabFit ID :
DS_mnt5vb22pdze_0
Extended ID :
alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019__Huang-Csanyi-Zhao-Cheng-Deringer__DS_mnt5vb22pdze_0
Date Added :
2024-09-28
License :
CC-BY-4.0
Downloads :
41
Num. Configurations :
1,365
Num. Atoms :
298,050
Calculated Property Types :
energy
Elements :
C (93.53%) K (1.38%) Li (3.69%) Na (1.4%)
Methods :
DFT-optB88-vdW
Software :
VASP 5.4.4
Publication Link :
https://doi.org/10.1039/C9TA05453G
Data Source Link :
https://doi.org/10.17863/CAM.42087
Spec File :
colabfitspec.json
Configuration Sets by Name :
Configuration Sets by ID :
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