Dataset of N-doped graphene based single atom catalysts (M@C_(4-x)N_x)

In our work of Design Principle of Carbon-Supported Single-Atom Catalysts – Interplay between d-Orbital Periodicity and Local Hybridization, we developed a computational dataset with 140 catalysts and 560 adsorption energies. Based on such dataset, we have established a design principle for understanding the catalytic process M@C_(4-x)N_x. For promoting the transparency of our research, we have open sourced all our DFT data in this Github Repo

Free energy diagram

The free energy diagram of HER and OER processes have been dumped in ./predicted_performance/FreeEnergy

Overpotential map

The map of overpotentials of HER and ORR reactions as being shown in our research paper has been demonstrated in ./predicted_performance/overpotential

Interactive dataset

The interactive version of the dataset is available as HER Free Energy and ORR Free Energy

Raw DFT data

The raw DFT data, have been preprared and dumped in ./RawData folder. The final overpotentials for HER and ORR are summarized in eta.csv file.

Input data files:

• INCAR: The INCAR we used for DFT relaxation for both substrate and adsorption model.
• KPOINTS: The KPOINTS we selected for DFT relaxation.
• POTCAR_info: The POTCAR version we used for generating the raw data. Note that VASP does not allow sharing POTCAR directory.
• CONTCAR: The final atomic model we obtained after DFT relaxation.
• OSZICAR: The energy profile of DFT relaxation.

Script for reproducing the results of our paper:

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{SAC_HEOR,
  title={Design principle of carbon supported single atom catalyst – interplay between d-band periodicity and local hybridization},
  author={He, Zhengda and Wang, Jingyang and Ouyang, Bin},
  journal={Chemistry of Materials},
  html={https://pubs.acs.org/doi/full/10.1021/acs.chemmater.3c02549},
  year={2023}
}