Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study.

ABSTRACT: Plane-wave density functional theory (PW-DFT) calculations have been used to investigate the direct amination of benzene catalyzed by a Ni(111) surface to explore the reaction intermediates and to understand the role of nickel in this reaction. Adsorption structures, sites, energetics, and proposed reaction pathways relevant to the amination of benzene on the Ni(111) surface were investigated using the spin-polarized slab model with the Perdew-Burke-Ernzerhof functional. The dispersion-corrected DFT-D3 was used to examine the effect of van der Waals interactions on the adsorption energy. Detailed discussion of the adsorption behaviors of NH, NH₂, C₆H₅, C₆H₅NH₂, and C₆H₅NH on the Ni(111) surface is provi

SUBMITTER: Alsunaidi ZHA 

PROVIDER: S-EPMC6641362 | biostudies-literature | 2017 Jul

REPOSITORIES: biostudies-literature