Optimized structures of reduced graphene-oxide with metal ions

Description

The presented dataset is composed of optimized structures of the finite size reduced graphene oxide with adsorbed transition metal ions. Geometry optimizations were performed using dispersion corrected density functional theory, taking into account different metal ions in different spin states, and three adsorption sites for each metal ion were considered.

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The studied systems were optimized using the B3LYP functional including the D3 version of Grimme's dispersion correction and 6-311G** basis set. The reaction energies Er were calculated using the equation: Er = ErGO-TM – (ErGO + ETM) where ErGO-TM is total energy of the system with adsorbed TM ion, ErGO and ETM are energies of rGO and TM ion, respectively. BP ratios were evaluated at room temperature (i.e., 298.15 K). All calculations were performed using Gaussian16 software. Molekel software suite was used for visualization of the optimized structures.

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