Dataset of Electrochemical window for metal contained solid-state electrolytes

In our work of [Design principle for anode stable solid-state electrolytes](Available after publication), we examined the reduction voltage for 16,644 typical metal contained solid state electrolyte with Li(Na) disordered rocksalt structure (DRX), Li(Na) Perovskite (PRX) as well as Li(Na) metal halides.

Json files

All computed reduction/oxidation limit as well as reduction products are made availble through json files.

• Li-DRX.json: Electrochemical stability for Li disordered rocksalt.
• Na-DRX.json: Electrochemical stability for Na disordered rocksalt.
• Li-PRX.json: Electrochemical stability for Li perovskite.
• Na-PRX.json: Electrochemical stability for Na perovskite.
• Li-MH.json: Electrochemical stability for Li metal halides.
• Na-MH.json: Electrochemical stability for Na metal halides.

Citing

We offer such dataset for promoting the transparency of research. Whenever our repo can be useful for you, please consider citing our paper

@article{EChemWindow,
  title={Design principle of carbon supported single atom catalyst – interplay between d-band periodicity and local hybridization},
  author={Pham,Tan-Lien and Wang, Lin and Ouyang, Bin},
  journal={Under review},
  html={Under review},
  year={2024}
}

For Li(Na)-DRX based electrolyte. Please consider citing the first paper showing high performance and working stoichiometry as:

@article{Li-DRX,
  title={Unlocking Li superionic conductivity in face-centred cubic oxides via face-sharing configurations},
  author={Chen, Yu and Lun, Zhengyan and Zhao, Xinye and Koirala, Krishna and Li, Linze and Sun, Yingzhi and O’Keefe, Christopher 
   and Yang, Xiaochen and Cai, Zijian and Wang, Chongmin and Ji, Huiwen and Grey, Clare and Ouyang, Bin and Ceder, Gerbrand},
  journal={Nature Materials},
  html={https://www.nature.com/articles/s41563-024-01800-8,
  year={2024}
}