Ab initio molecular dynamics simulation of ethanol dissociation reactions on alloy catalysts in carbon nanotube growth

Abstract The dissociation reactions of ethanol molecules on Fe, Co and FeCo catalysts are investigated by ab initio molecular dynamics simulation to clarify the initial stages of carbon nanotube growth. It is found that the local arrangement of atoms determines which bond is likely to dissociate. For the dissociation of a C−C bond, the site with adjacent iron and cobalt atoms is advantageous. With regard to the dissociation of C−O bonds, if iron atoms are concentrated on the dissociated oxygen bonding site, the reaction is more likely to occur.