Influence of Mo on the Fe:Mo:C nanocatalyst thermodynamics for single-walled carbon nanotube growth

We explore the role of Mo in Fe:Mo nanocatalyst thermodynamics for low-temperature chemical-vapor deposition growth of single-walled carbon nanotubes (SWCNTs). By using the size-pressure approximation and ab initio modeling, we prove that for both Fe-rich (∼80% Fe or more) and Mo-rich (∼50% Mo or more) Fe:Mo clusters, the presence of carbon in the cluster causes nucleation of Mo2 C. This enhances the activity of the particle since it releases Fe, which is initially bound in a stable Fe:Mo phase, so that it can catalyze SWCNT growth. Furthermore, the presence of small concentrations of Mo reduces the lower size limit of low-temperature steady-state growth from ∼0.58 nm for pure Fe particles to ∼0.52 nm. Our ab initio-thermodynamic modeling explains experimental results and establishes a direction to search for better catalysts. © 2008 The American Physical Society.

Full Text

Duke Authors

Cited Authors

  • Curtarolo, S; Awasthi, N; Setyawan, W; Jiang, A; Bolton, K; Tokune, T; Harutyunyan, AR

Published Date

  • 2008

Published In

Volume / Issue

  • 78 / 5

International Standard Serial Number (ISSN)

  • 1098-0121

Digital Object Identifier (DOI)

  • 10.1103/PhysRevB.78.054105

Citation Source

  • SciVal