N-Nitrosodimethylamine elimination from water using Ni 2 -functionalized graphene. The role of Ni 2

Abstract

N-Nitrosodimethylamine (NDMA) is carcinogenic for small mammals and there is a suspicion that it is for humans. The attractive interaction between NDMA and graphene is weak and it is mainly due to London dispersion. NDMA attractive interaction is much stronger with a Ni dimer (Ni2) adsorbed on graphene. NDMA dissociative adsorption is, in general, more stable than molecular adsorption. NDMA desorption, in molecular and dissociative forms, takes Ni2 from graphene. After desorption, the NDMA-Ni2 species shows magnetic moment that could be used to separate the species from aqueous environment. Ni2 -functionalized graphene looks to be a promising candidate for NDMA elimination from water.