Computational study of boron nitride nanotube synthesis: How catalyst morphology stabilizes the boron nitride bond

2009/09/02 by S. Riikonen, Adam S. Foster, A. S. Foster +3
Chemistry · Materials Science · Physics and Astronomy · #Boron #Boron and Carbon Nanomaterials Research #Boron nitride #Carbon nanotube #Catalysis #Chemical engineering #Chemical vapor deposition #Chemistry #Graphene research and applications #MXene and MAX Phase Materials #Materials science #Molecule #Morphology (biology) #Nanoparticle #Nanotechnology #Nitride #Nitrogen #Organic chemistry #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevb.80.155429

submitted to physical review B

arxiv created 2009/09/02 · openalex publication_date 2009/10/13 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05

Abstract

In an attempt to understand why catalytic methods for the growth of boron nitride nanotubes work much worse than for their carbon counterparts, we use first-principles calculations to study the energetics of elemental reactions forming N₂, B₂, and BN molecules on an iron catalyst. We observe that the local morphology of a step edge present in our nanoparticle model stabilizes the boron nitride molecule with respect to B₂ due to the ability of the step edge to offer sites with different coordination simultaneously for nitrogen and boron. Our results emphasize the importance of atomic steps for a high yield chemical vapor deposition growth of BN nanotubes and may outline new directions for improving the efficiency of the method.

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