Journal
CHEMCATCHEM
Volume 14, Issue 9, Pages -Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cctc.202200133
Keywords
dehydrogenation; density functional theory; boron nitride; molecular dynamics; single-atom catalysis
Categories
Funding
- U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, Chemical Sciences, Geosciences, and Biosciences Division, Catalysis Science Program
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
Ask authors/readers for more resources
Using first principles density function theory and molecular dynamics, this study investigates the stability and catalytic activity of Pt, Au, and Ru single atoms anchored at B and N vacancies on h-BN. The results show that Pt and Ru are more stable than Au on h-BN, and Pt at the B vacancy and Ru at the N vacancy exhibit excellent activity for propane dehydrogenation.
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 Pt, at the B vacancy in h-BN and Ru, 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available