Dataset

alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019

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Name :

alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019

Extended ID :

alkali-metal_intercalation_in_disordered_carbon_anode_materials_JMCA2019__Huang-Csanyi-Zhao-Cheng-Deringer__DS_mnt5vb22pdze_0

ColabFit ID :

DS_mnt5vb22pdze_0

Files :

colabfitspec.json

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.

Authors :

Jian-Xing Huang, Gábor Csányi, Jin-Bao Zhao, Jun Cheng, Volker L. Deringer

DOI :

10.60732/441f40b7 https://commons.datacite.org/doi.org/10.60732/441f40b7 https://doi.datacite.org/dois/10.60732%2F441f40b7 https://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.
For other citation formats, see the DataCite Fabrica page for this dataset.

Num. Configurations :

1,365

Num. Atoms :

298,050

Downloads :

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

Configuration Sets by Name :

Configuration Sets by ID :

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