Adsorption of Bromonitromethane over Graphene‐Based Substrates: A Density Functional Theory Analysis

Abstract Disinfection by‐products (DBPs) are present ubiquitously in drinking water. These are the by‐products of the water disinfection process and are a matter of great concern, as they affect human health. In this work, the adsorption of a model DBP, bromonitromethane (BNM), on pristine graphene, graphene oxide and Ni/Pd/Pt‐doped graphene systems has been investigated using density functional theory (DFT) studies. Two adsorption modes have been considered, based on the interaction of BNM with graphene surfaces via the Br atom and the NO 2 functional group. While adsorption of BNM on the pristine graphene is purely physisorption, it has been found that the adsorption capacity of pristine graphene and graphene oxide can be significantly enhanced by doping with Ni/Pd/Pt metals. Particularly, for Ni, the graphene oxide substrate gets involved in H‐bonding with the adsorbed BNM. As a result, effective and favorable adsorption occurs. Partial density of states (PDOS) plots reveal the effect of metal doping on the band gap and reactivity of different substrates. Electron density difference plots give insights into the adsorption behavior of BNM.