(21f) Ammonia Dissociation Over Graphite Oxide, Carbon Nanotube and Fullerene

Growing concerns of the environment and terrorist attacks prompt a search for effective adsorbent for removal of small molecule toxic gases. Interactions of ammonia with graphite oxide, carbon nanotube, fullerene and their defects or functional groups have been investigated by means of density functional theory method in this work. The result shows that ammonia dissociates over carboxyl, epoxy and hydroxyl groups of graphite oxide; Stone-Wales defect and carboxyl group of carbon nanotube and fullerene. The activation energy barriers as well as the reaction pathways are calculated. Results are also compared with our experimental findings if possible.