Impact of metal and active site configurations in hydrogenation reactions with N-doped graphene single atom catalysts
Abstract
A computational study of graphene SACs (Fe, Co, Mn, Ru) shows that the active-site configuration dictates hydrogenation: pyrrolic NHNH is the most preferred, except for Ru. NBO/NEDA rationalize trends, guiding design beyond metal choice.
Fields of Study & Subjects
Asymmetric Hydrogenation and Catalysis
Electrocatalysts for Energy Conversion
Catalysis for Biomass Conversion
Publication details
- Journal / source
- Journal of Materials Chemistry A
- Publisher
- Royal Society of Chemistry (RSC)
- Volume
- 14
- Issue
- 12
- Pages
- 6885–6893
- Publication date
- 1 January 2026
- Language
- EN