It has been shown experimentally that cobalt bonded to a nitrogen-doped graphene sheet can catalyze H removal from H2O. Density functional theory has been employed to obtain the minimum energy structure of H2O bonded to the cobalt–nitrogen graphene structure. The bond dissociation energy to remove an H atom from this structure was calculated to be 0.3 eV, which compared with the calculated value of 4.2 eV for the free H2O molecule, indicates this material can catalyze H2O dissociation. The agreement of the prediction of the theoretical model with the experimental observation lends support for the approach based on using bond dissociation energies. The model has been employed to show that a simpler structure, CN–Co, perhaps easier to synthesize, can also be an effective catalyst for the production of H from H2O.
Density functional theory Bond dissociation energy Catalyst Cobalt bonded to N-doped graphene and CN
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