Theoretical analysis of the "green" synthesis of aniline by reduction of nitrobenzene

Qi Liu (1) , Sarra Tadrent (1) , Christophe Proust (2, 1) , François Gomez (1) , Anissa Khelfa (3) , Denis Luart (3) , Christophe Len (4, 1)

1 TIMR - Transformation Intégrée de la Matière Renouvelable
2 INERIS - Institut National de l'Environnement Industriel et des Risques
3 ESCOM
4 ENSCP - Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL

Recently a new chemical production means was proposed for producing aniline by reducing nitrobenzene in a much more environmentally friendly way (Tadrent et al., 2018). In particular, activated carbon and water are used instead of hydrogen on a metal catalyst without a precise detail of the process. In the present paper, a theoretical analysis is proposed based on a step by step thermodynamic examination of elementary reactions. It is found that the Haber mechanism is theoretically possible but that due to the size of the pores of the carbon, inside which the reduction occurs, only the smallest molecules can move so that the “direct” path is favored. This can explain why the yield is rather good.

Mots clés: REACTION MECHANISM; THERMODYNAMICS; REDUCTION OF NITROBENZENE; REACTION SCHEME

Domaines: Ingénierie de l'environnement

Qi Liu, Sarra Tadrent, Christophe Proust, François Gomez, Anissa Khelfa, et al.. Theoretical analysis of the "green" synthesis of aniline by reduction of nitrobenzene. Chemical Engineering Science, 2020, 211, pp.art. 115275. ⟨10.1016/j.ces.2019.115275⟩. ⟨ineris-03318112⟩