Bimetallic Titanium‐Manganese on Nitrogen‐ and Boron‐Doped Graphene Structures Catalyze Nitrogen Reduction for Ammonia Synthesis
In this article, considering the different dispersion and aggregation degrees of Ti, Mn on the surface of N and B-doped graphene, Ti-Mn@N<sub>4</sub>B<sub>2</sub>-C and Ti<sub>2</sub>-Mn<sub>4</sub>@N<sub>4</sub>B<sub>2</sub>-C structures are constructed, for nitrogen reduction reaction (NRR) calculation. Considering the complexity of the catalytic reaction process, all possible reaction paths are explored to obtain the free energy changes in Ti-Mn@N<sub>4</sub>B<sub>2</sub>-C and Ti<sub>2</sub>-Mn<sub>4</sub>@N<sub>4</sub>B<sub>2</sub>-C structures. The final results showed that Ti-Mn@N<sub>4</sub>B<sub>2</sub>-C and Ti<sub>2</sub>-Mn<sub>4</sub>@N<sub>4</sub>B<sub>2</sub>-C have good NRR activity, and both of them can be spontaneous at room temperature (limiting potential of 0 eV vs. 0.16 eV).
Authors
- Xiaozhou Feng (ORCID: https://orcid.org/0000-0001-9349-1432)
- Pengfei Liu (ORCID: https://orcid.org/0000-0002-4177-709X)
- Yuxin Tang (ORCID: https://orcid.org/0000-0002-6093-9525)
- Junping Huo
Institutions
- Xi'an Technological University (CN)
Publication Details
- Journal
- ChemPhysChem
- Published
- 2025-09-21
- DOI
- https://doi.org/10.1002/cphc.202500362
- Primary Topic
- Ammonia Synthesis and Nitrogen Reduction
- Type
- article
- Field-Weighted Citation Impact
- 0.00