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

Xiong, Chuanye; Dai, Sheng; Wu, Zili; Jiang, De‐en

doi:10.1002/cctc.202200133

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

Journal Article · 22 February 2022 · ChemCatChem

DOI: https://doi.org/10.1002/cctc.202200133 · OSTI ID:1881074

Xiong, Chuanye ^[1];

^[2];

^[3];

^[1]

University of California, Riverside, CA (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States); University of Tennessee, Knoxville, TN (United States)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

We report 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.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: AC05-00OR22725; AC02-05CH11231

OSTI ID:: 1881074

Journal Information:: ChemCatChem, Journal Name: ChemCatChem Journal Issue: 9 Vol. 14; ISSN 1867-3880

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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