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 · Tue Feb 22 00:00:00 EST 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)

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 Pt ₁ at the B vacancy in h‐BN and Ru ₁ 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; USDOE

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

OSTI ID:: 1881074

Alternate ID(s):: OSTI ID: 1855306

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

Publisher:: ChemPubSoc EuropeCopyright Statement

Country of Publication:: United States

Language:: English

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