First-principles study of the interaction between reduced graphene oxide and nickel hydroxide

A series of reduced graphene oxide (rGO) sheet models with various oxygen-containing groups (carbonyl, epoxyl, and hydroxyl groups) were designed and the interactions between these rGO sheets and nickel hydroxide were studied using first-principles DFT (B3LYP) calculations. It is found that the adsorption energy of nickel hydroxide on rGO sheets is seriously dependent on the oxygen-containing groups on rGO. All the three oxygen-containing groups facilitate the adsorption of nickel hydroxide on rGO sheet. In particular, the adsorption between nickel hydroxide and rGO with epoxyl group is strongest among the series of (rGO) sheet models. In addition, the variations of atomic distances and charge distribution of the series of rGO sheets after absorbing nickel hydroxide were analyzed. (paper)