Conversion of Dinitrogen to Ammonia by FeN 3 -Embedded Graphene
University of Electronic Science and Technology of China · University of Science and Technology of China
Abstract
Nitrogen fixation is one of the most important issues but a long-standing challenge in chemistry. Here, we propose FeN3-embedded graphene as the catalyst for nitrogen fixation from first-principles calculations. Results show that in view of the chemical coordination, the FeN3 center is highly spin-polarized with a localized magnetic moment substantially to promote N2 adsorption and activate its inert N-N triple bond. The synergy between the graphene and FeN3 equips the system with novel features for the catalytic conversion of the activated N2 into NH3 via a six-proton and six-electron process, following three possible reaction pathways at room temperature. Our findings provide a rational paradigm for…
Citation impact
- FWCI
- 21.65
- Percentile
- 100%
- References
- 40
Authors
10- XLXiaofei LiCorresponding
University of Electronic Science and Technology of China
- QLQin-Kun Li
University of Electronic Science and Technology of China
- JCJin Cheng
University of Electronic Science and Technology of China
- LLLingling Liu
University of Electronic Science and Technology of China
- QYQing Yan
University of Electronic Science and Technology of China
Topics & keywords
- Chemistry
- Graphene
- Catalysis
- Nitrogen fixation
- Ammonia
- Triple bond
- Inert
- Ammonia production
- Clean water and sanitation