Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study (open access)

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

This article uses plane-wave density functional theory calculations 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.
Date: March 24, 2017
Creator: Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
System: The UNT Digital Library