Theoretical guidance for targeted modulation of metal–nitrogen single atom active sites on 3D porous carbon to optimize electrocatalytic performance in energy conversion applications
Functionalized carbon-based single atom catalysts M/Ni–NDPC (M = Fe, Cu, and Mo) were designed by using DFT as a guide. Fe/Ni–NDPC and Mo/Ni–NDPC exhibited optimal catalytic performance in the IRR for solar cells and the HER for water splitting.
Authors
- Tianxiang Yang (ORCID: https://orcid.org/0000-0002-4513-4139)
- Jing Shi (ORCID: https://orcid.org/0000-0002-0185-4935)
- Jiaoe Dang
- Asim Arshad (ORCID: https://orcid.org/0000-0003-2328-9858)
- Sining Yun (ORCID: https://orcid.org/0000-0003-3197-5559)
- Guangping Yang (ORCID: https://orcid.org/0000-0001-5180-6483)
- Yongwei Zhang (ORCID: https://orcid.org/0000-0003-0166-9040)
- Menglong Sun (ORCID: https://orcid.org/0000-0002-7758-8354)
- Nosheen Zafar
Institutions
- University of Engineering and Technology Lahore (PK)
- Xi'an University of Architecture and Technology (CN)
- Xi'an Jiaotong University (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d4ta05738d
- Citations
- 16
- Primary Topic
- Electrocatalysts for Energy Conversion
- Type
- article
- Field-Weighted Citation Impact
- 5.82