Ammonia Dissociation on Graphene Oxide: An Ab Initio Density Functional Theory Calculation

Interactions of ammonia and water with the oxygen-containing functional groups of graphite oxide have been studied by ab initio density functional theory method. The results show that ammonia can dissociate on the carboxyl, epoxy and hydroxyl groups. The dissociation on the epoxy group is an exothermic reaction with a small activation energy barrier. Water is found to form a hydrogen bond with the carboxyl, epoxy and hydroxyl groups, and thus will block ammonia from interacting with those functional groups. The results in this work provide a fundamental understand of previous experiments about ammonia adsorption on graphene oxidematerials.