Size-dependence of carbon nanotube confinement in catalysis

conversion as probes using density functional theory, we show that only within tubes with an i.d. of ∼1 nm can the activity of metal clusters be enhanced to its maximum. Furthermore, confinement only enhances the catalytic activity of metals with strong intrinsic binding with reactants, whereas it is suppressed for those with weak binding. These findings shed further light on the fundamental effects of confinement on catalysis, and could guide more rational design of confined catalysts.