Influence of Mo on the Fe:Mo:C nano-catalyst 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 Mo2C. 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 reduce the lower size limit of low-temperature steady-state growth from ~0.58nm for pure Fe particles to ~0.52nm. Our ab initio-thermodynamic modeling explains experimental results and establishes a new direction to search for better catalysts. 
Stefano Curtarolo, Neha Awasthi, Wahyu Setyawan, Aiqin Jiang, Kim   Bolton, Toshio Tokune, Avetik R. Harutyunyan