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Metal-free N2-to-NH3 thermal conversion at the boron-terminated zigzag edges of hexagonal boron nitride: Mechanism and kinetics
- Metal-free N2-to-NH3 thermal conversion at the boron-terminated zigzag edges of hexagonal boron nitride: Mechanism and kinetics
- Lee, Juhyung; Kang, Joongoo
- DGIST Authors
- Kang, Joongoo
- Issue Date
- Journal of Catalysis, 375, 68-73
- Article Type
- Author Keywords
- Nitrogen fixation; Hexagonal boron nitride; Thermal conversion; First-principles calculations
- AMMONIA-SYNTHESIS; CATALYTIC SYNTHESIS; NITROGEN; TRANSITION; ADSORPTION; SURFACES; GROWTH
- 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.
- Academic Press
- Related Researcher
Computational Materials Theory Group
Computational Materials Science ＆ Materials Design; Nanomaterials for Energy Applications; Theoretical Condensed Matter Physics
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- Department of Emerging Materials ScienceComputational Materials Theory Group1. Journal Articles
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