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Metal-free N2-to-NH3 thermal conversion at the boron-terminated zigzag edges of hexagonal boron nitride: Mechanism and kinetics

Title
Metal-free N2-to-NH3 thermal conversion at the boron-terminated zigzag edges of hexagonal boron nitride: Mechanism and kinetics
Authors
Lee, JuhyungKang, Joongoo
DGIST Authors
Kang, Joongoo
Issue Date
2019-07
Citation
Journal of Catalysis, 375, 68-73
Type
Article
Article Type
Article
Author Keywords
Nitrogen fixationHexagonal boron nitrideThermal conversionFirst-principles calculations
Keywords
AMMONIA-SYNTHESISCATALYTIC SYNTHESISNITROGENTRANSITIONADSORPTIONSURFACESGROWTH
ISSN
0021-9517
Abstract
Nitrogen fixation is essential for all life and various industrial processes. Recent developments in the growth techniques of hexagonal boron nitride (hBN) enable controlled termination of hBN with zigzag edges. Here, we show that the B-terminated zigzag (B-ZZ) edge of hBN, which is hydrogenated and thus “defect-free”, can act as a metal-free catalyst for thermal conversion from N2 and H2 to NH3 at high temperatures. Using density functional calculations, we identify the catalytic cycle of the NH3 production, which involves simultaneous N2 binding and hydrogenation at the one-dimensional edge of hBN. Further hydrogenation of the N2-binding B-ZZ is facilitated by the H2-induced local conversion between the sp2 B and sp3 B sites at the B-ZZ edge. The NH3 synthesis at the metal-free, defect-free B-ZZ edges, although less practical compared to the conventional Haber-Bosch process that uses transition metals, offers important insights into how the chemical flexibility of boron can be used for the challenging nitrogen transformations. © 2019 Elsevier Inc.
URI
http://hdl.handle.net/20.500.11750/10053
DOI
10.1016/j.jcat.2019.05.018
Publisher
Academic Press
Related Researcher
  • Author Kang, Joongoo Computational Materials Theory Group
  • Research Interests Computational Materials Science & Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
Files:
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Collection:
Department of Emerging Materials ScienceComputational Materials Theory Group1. Journal Articles


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