Abstract
Single-atom catalysts embedded in N-doped graphene have attracted great interest recently, but the hexagonal boron nitride (h-BN) is much less explored as a support. Using first principles density function theory and molecular dynamics, here we investigate the stability of Pt, Au, and Ru single atoms anchored at B and N vacancies on h-BN. We find that Pt and Ru single atoms are much more stable than Au on h-BN. We further examine propane dehydrogenation on these single-atom catalysts and find that Pt1 at the B vacancy in h-BN and Ru1 at the N vacancy in h-BN show excellent activity for propane dehydrogenation, as evidenced by low energy barriers for both dehydrogenation steps. Our work suggests that Pt and Ru single atoms anchored at vacancy sites in h-BN could be promising for propane dehydrogenation.
| Original language | English |
|---|---|
| Article number | e202200133 |
| Journal | ChemCatChem |
| Volume | 14 |
| Issue number | 9 |
| DOIs | |
| State | Published - May 6 2022 |
Funding
This research was sponsored by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program. This research used resources of the National Energy Research Scientific Computing Center; a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under contract no. DE-AC02-05CH11231.
Keywords
- boron nitride
- dehydrogenation
- density functional theory
- molecular dynamics
- single-atom catalysis