Carbon nanohorns as reaction nanochambers : a systematic Monte Carlo study

Carbon nanohorns (CNHs, one of the newest carbon allotropes) have been subjected to intensive experimental and theoretical studies due to their potential applications. One of such applications can be their use as reaction nanochambers. However, experimental studies on the reaction equilibria under confinement are extremely challenging since accurate measurements of the concentrations of reacting species in pores are a very hard task. So, the main ways to examine such phenomena are theoretical methods (e.g. the reactive Monte Carlo, RxMC). We have presented the first systematic RxMC study on the influence of the CNH’s geometric parameters (the apex angle, the diameter, and the length) on reaction equilibria, taking the nitrogen monoxide dimerisation as an example. All the investigated parameters significantly affect the reaction yield at low and moderate coverages. Short and narrow CNHs have been found to be preferred. However, the key factor influencing the reaction equilibria is the presence of a conical part. Energetics of interactions between the reacting molecules in this fragment of a nanohorn maximises the effects of confinement. In consequence, CNHs have the advantage over their nanotube counterparts of the same diameter. The obtained results have confirmed that CNHs can be considered as potential reaction nanochambers.