Insights into the activity of single-atom Fe-N-C catalysts for oxygen reduction reaction
Hunan International Economics University · Central South University
Abstract
Abstract Single-atom Fe-N-C catalysts has attracted widespread attentions in the oxygen reduction reaction (ORR). However, the origin of ORR activity on Fe-N-C catalysts is still unclear, which hinder the further improvement of Fe-N-C catalysts. Herein, we provide a model to understand the ORR activity of Fe-N 4 site from the spatial structure and energy level of the frontier orbitals by density functional theory calculations. Taking the regulation of divacancy defects on Fe-N 4 site ORR activity as examples, we demonstrate that the hybridization between Fe 3 dz 2 , 3 dyz (3 dxz ) and O 2 π* orbitals is the origin of Fe-N 4 ORR activity. We found that the Fe–O bond length, the d-band center gap of spin states,…
Citation impact
- FWCI
- 24.47
- Percentile
- 100%
- References
- 59
Authors
8- KLKang LiuCorresponding
Hunan International Economics University, Central South University
- JFJunwei Fu
Hunan International Economics University, Central South University
- YLYiyang Lin
Hunan International Economics University, Central South University
- TLTao Luo
Hunan International Economics University, Central South University
- GNGanghai Ni
Hunan International Economics University, Central South University
Topics & keywords
- Catalysis
- Oxygen reduction reaction
- Reduction (mathematics)
- Atom (system on chip)
- Oxygen
- Oxygen atom
- Chemistry
- Oxygen reduction
- Affordable and clean energy