This study entails density functional investigation of the reaction energetics for a “green” synthesis of aniline via the direct amination of benzene onto a Ni(111) surface. Calculations predict that the amination of benzene on the Ni(111) surface occurs through a reaction between imide (NH) and benzene, with NH and benzene being the most prevalent adsorbed species on the Ni(111) surface among NHx and aromatic species, respectively. Based on the energetic calculations of the interaction between imide and benzene, the thermodynamics of three reaction processes were investigated. The bond dissociation energies of the isolated reactants and products, adsorption sites and energies, structural analysis, and electronic density of states are also included in this study.

Theoretical insights into the “green” synthesis of aniline from benzene and ammonia using a Ni catalyst

251st National Meeting (2016)

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