Breaking the Brønsted–Evans–Polanyi relationship in N <sub>2</sub> adsorption driven by potential-dependent repositioning of frontier orbitals: a sweet marriage of machine learning-assisted screening and the electric double-layer effect
We conducted an upgrade prediction for NRR electrocatalysts on g-C 16 N 5 featuring the local coordinationof TM–N 4 , with Mo@g-C 16 N 5 standing out. Using the constant-potential method and an implicit solvent model, we find the electric double-layer capacitance is key in modulating the kinetic barrier.
Authors
- Weiju Hao (ORCID: https://orcid.org/0000-0002-4238-081X)
- Yali Lu (ORCID: https://orcid.org/0000-0002-7487-0100)
- Jianglong Mu (ORCID: https://orcid.org/0000-0001-6015-0754)
- Qiang Zhang (ORCID: https://orcid.org/0000-0002-7544-5878)
- Yu-Ling Song (ORCID: https://orcid.org/0000-0002-7946-6051)
- Ning Guo (ORCID: https://orcid.org/0000-0001-5295-2589)
- Qingjun Zhou (ORCID: https://orcid.org/0000-0002-6109-3445)
- Chenglong Shi (ORCID: https://orcid.org/0000-0003-0874-7865)
- Zongjin Hu (ORCID: https://orcid.org/0009-0006-1525-2018)
Institutions
- University of Shanghai for Science and Technology (CN)
- Nanyang Normal University (CN)
Publication Details
- Journal
- Journal of Materials Chemistry A
- Published
- 2025-01-01
- DOI
- https://doi.org/10.1039/d4ta09221j
- Citations
- 3
- Primary Topic
- Ammonia Synthesis and Nitrogen Reduction
- Type
- article
- Field-Weighted Citation Impact
- 1.17
Funders
- National Natural Science Foundation of China
- Civil Aviation Administration of China