Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study
Description:
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:
July 7, 2017
Creator:
Alsunaidi, Zainab H. A.; Cundari, Thomas R., 1964- & Wilson, Angela K.
Item Type:
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Partner:
UNT College of Science