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

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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.

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14 p.

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Alsunaidi, Zainab H. A.; Cundari, Thomas R. & Wilson, Angela K. July 7, 2017.

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This article is part of the collection entitled: UNT Scholarly Works and was provided by UNT College of Arts and Sciences to Digital Library, a digital repository hosted by the UNT Libraries. It has been viewed 23 times . More information about this article can be viewed below.

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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.

Physical Description

14 p.

Notes

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 provided. Imide and benzene were predicted to be the most predominant adsorbed species on the Ni(111) surface, and a reaction process involving a surface-bound anilide as an intermediate was predicted to be more thermodynamically favorable than other reaction pathways. The electronic interactions and vibrational frequencies of isolated and adsorbed molecules were also investigated.

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  • ACS Omega, 2017. Washington, DC.: American Chemical Society

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Publication Information

  • Publication Title: ACS Omega
  • Volume: 2
  • Pages: 3214-3227
  • Peer Reviewed: Yes

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  • March 24, 2017

Accepted Date

  • June 13, 2017

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  • July 7, 2017

Added to The UNT Digital Library

  • Aug. 29, 2017, 9:38 a.m.

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Alsunaidi, Zainab H. A.; Cundari, Thomas R. & Wilson, Angela K. Toward a More Rational Design of the Direct Synthesis of Aniline: A Density Functional Theory Study, article, July 7, 2017; Washington, DC. (digital.library.unt.edu/ark:/67531/metadc990967/: accessed November 14, 2018), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT College of Arts and Sciences.