Page 90 - Book of Abstracts 2020

th
8 Biannual Conference on Chemistry - CHEM 08

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
.

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 89