Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Dorn, Rick W.; Ryan, Matthew J.; Kim, Tae-Hoon; Goh, Tian Wei; Venkatesh, Amrit; Heintz, Patrick M.; Zhou, Lin; Huang, Wenyu; Rossini, Aaron J.

doi:10.1021/acs.chemmater.0c00104

Title: Identifying the Molecular Edge Termination of Exfoliated Hexagonal Boron Nitride Nanosheets with Solid-State NMR Spectroscopy and Plane-Wave DFT Calculations

Journal Article · Tue Feb 25 00:00:00 EST 2020 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.0c00104· OSTI ID:1615924

Dorn, Rick W. ^[1]; Ryan, Matthew J. ^[2]; Kim, Tae-Hoon ^[2]; Goh, Tian Wei ^[1];

^[1]; Heintz, Patrick M. ^[1];

^[3];

^[1];

^[1]

Ames Lab., and Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
Iowa State Univ., Ames, IA (United States). Dept. of Chemistry
Ames Lab., Ames, IA (United States)

Hexagonal boron nitride nanosheets (h-BNNS), the isoelectronic analog to graphene, have received interest over the past decade due to their high thermal oxidative resistance, high bandgap, catalytic activity, and low cost. The functional groups that terminate boron and nitrogen zigzag and/or armchair edges directly affect their chemical, physical, and electronic properties. However, an understanding of the molecular edge termination present in h-BNNS is lacking. Here, high-resolution magic-angle spinning (MAS) solid-state NMR (SSNMR) spectroscopy, and plane-wave density-functional theory (DFT) calculations are used to determine the molecular edge termination in exfoliated h-BNNS. ¹H → ¹¹B cross-polarization MAS (CPMAS) SSNMR spectra of h-BNNS revealed multiple hydroxyl/oxygen coordinated boron edge sites that were not detectable in direct excitation experiments. A dynamic nuclear polarization (DNP)-enhanced ¹H → ¹⁵N CPMAS spectrum of h-BNNS displayed four distinct ¹⁵N resonances while a 2D ¹H{¹⁴N} dipolar-HMQC spectrum acquired with fast MAS revealed three distinct ¹⁴N environments. Plane-wave DFT calculations were used to construct model edge structures and predict the corresponding ¹¹B, ¹⁴N and ¹⁵N SSNMR spectra. Comparison of the experimental and predicted SSNMR spectra confirms that zigzag and armchair edges with both amine and boron hydroxide/oxide termination are present. The detailed characterization of h-BNNS molecular edge termination will prove useful for many material science applications. The techniques outlined here should also be applicable to understand the molecular edge terminations in other 2D materials

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Research Organization:: Ames Lab., Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Materials Sciences & Engineering Division

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1615924

Report Number(s):: IS-J-10,192

Journal Information:: Chemistry of Materials, Vol. 32, Issue 7; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 29 works

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