Abstract
We have studied a wide range of transition metals to find potential carbon nanotube (CNT) catalysts for chemical vapor deposition (CVD) production.
Highlights
Cork, Ireland e Applied Materials Physics, Department of Materials and Engineering, Royal Institute of Technology (KTH), 100 44 Stockholm, Sweden growth has been achieved from both metal–particle templates,[9] and from synthesized organic molecular templates.[10]carbon nanotube (CNT) growth occurs at the interface of the metal particle and the growing tube.[11,12,13,14] Firstly, Carbon nanotubes (CNTs) growth is nucleated/seeded by formation of hemisphere shaped graphitic fragments on the surface of the metal catalyst particle
Criterion (iii) follows a Goldilocks principle where the metal– carbon bonds should be strong enough to allow dissociation of the catalytic metal particle and the CNT unfavorable,[17] but not too strong favoring the formation of metal carbides
In this study we are concerned with criterion (iii), which we explore through first principles density functional theory (DFT) calculations of the metal–CNT (M–C) adhesion energy for a range of metals, using pure metal particles and perfect CNTs
Summary
Too weak metal– carbon bonds cannot stabilize the hollow structure (which is the case for Cu, Au and Pd).[17] This Goldilocks principle has been proven by tuning the metal–carbon bond strength by alloying weakly bonding metals (Cu or Pd) with strongly bonding metals (Mo or W)[19,20] to achieve CNT growth with mixtures of metals that do not individually act as catalysts. This shows that criterion (iii) expressed through the strength of the metal– carbon bonds is one of the key parameters for CNT growth
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