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

Article

关键词: ROOT-GROWTH MECHANISM;    SYSTEMATIC AB-INITIO;    CARBON NANOTUBES;    BN NANOTUBES;    NITROGEN ADSORPTION;    MOLECULAR-DYNAMICS;    AMMONIA-SYNTHESIS;    CO CHEMISORPTION;    LASER-ABLATION;    CVD GROWTH;   

DOI  :  10.1103/PhysRevB.80.155429

来源: SCIE

【 摘 要 】

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 N-2, B-2, 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 B-2 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.

【 授权许可】

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