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Single Atoms Anchored in Hexagonal Boron Nitride for Propane Dehydrogenation from First Principles

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.