Page 80 - Book of Abstracts 2020

8 Biannual Conference on Chemistry - CHEM 08
th

Theoretical Study of the Dehydrogenation Process of

Cyclohexane on Different Ni Surfaces: (100), (111) and (211)
Facets

Anhar M. Al-Romi, Saadullah G. Aziz, Abdesslem Jedidi
Chemistry Department, Faculty of Science, King Abdulaziz University,
Jeddah, Saudi Arabia
Email:ajedidi@kau.edu.sa

ABSTRACT

A DFT investigation on the thermodynamics and kinetics of full
dehydrogenation process has been made in two steps. The first step concerned
the successive hydrogen cleaving from cyclohexane (CH) to form benzene
(C6H6) [1] and the second step was about dehydrogenation of Benzene to form
coke. Of course, this reaction is not thermodynamically possible in the gas phase;
a good catalyst is needed. It has been shown in previous work [1,2] that using
platinum catalyst is very efficient in term of activity and selectivity. However,
we were looking for similar performance using non-noble metal catalyst.
Experimentally, Ni based catalyst has been selected as a good candidate for this
reaction as it shows a good conversion but a low selectivity [3]. Introducing Zn
as a second metal forming Ni-Zn catalyst has significantly enhanced the
selectivity. We aim to explain this outstanding behavior by mean of DFT
calculations.

References
[1] A.O. Alghamdi, A. Jedidi, S.G. Aziz, K. Takanabe, L. Cavallo, J. Catal., 2018,
363, 197-203
[2] A. Al-ShaikhAli, A. Jedidi, D.H. Anjum, L. Cavallo, K. Takanabe, ACS Catal.,
2017, 7, 1592-1600.
[3] A. Al-ShaikhAli, A. Jedidi, L. Cavallo, K. Takanabe, Chem. Comm., 2015, 51,
12931-12934.

BOOK OF ABSTRACTS CHEM 08 (2020) Page 79