Jump to main content
Jump to site search

Issue 47, 2014
Previous Article Next Article

Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study

Author affiliations

Abstract

Density functional theory (DFT) calculations are performed to understand and address the previous experimental results that showed the reduction of nitrobenzene to aniline prefers direct over indirect reaction pathways irrespective of the catalyst surface. Nitrobenzene to aniline conversion occurs via the hydroxyl amine intermediate (direct pathway) or via the azoxybenzene intermediate (indirect pathway). Through our computational study we calculated the spin polarized and dispersion corrected reaction energies and activation barriers corresponding to various reaction pathways for the reduction of nitrobenzene to aniline over a Ni catalyst surface. The adsorption behaviour of the substrate, nitrobenzene, on the catalyst surface was also considered and the energetically most preferable structural orientation was elucidated. Our study indicates that the parallel adsorption behaviour of the molecules over a catalyst surface is preferable over vertical adsorption behaviour. Based on the reaction energies and activation barrier of the various elementary steps involved in direct or indirect reaction pathways, we find that the direct reduction pathway of nitrobenzene over the Ni(111) catalyst surface is more favourable than the indirect reaction pathway.

Graphical abstract: Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study

Back to tab navigation

Article information


Submitted
26 Sep 2014
Accepted
21 Oct 2014
First published
21 Oct 2014

Phys. Chem. Chem. Phys., 2014,16, 26365-26374
Article type
Paper

Direct vs. indirect pathway for nitrobenzene reduction reaction on a Ni catalyst surface: a density functional study

A. Mahata, R. K. Rai, I. Choudhuri, S. K. Singh and B. Pathak, Phys. Chem. Chem. Phys., 2014, 16, 26365
DOI: 10.1039/C4CP04355C

Social activity

Search articles by author

Spotlight

Advertisements