Abstracts Book - IMRC 2018

• SA2-O021
ON THE STRUCTURE EVOLUTION AND CATALYTIC ACTIVITY OF DI-
MOLYBDENUM CLUSTERS
Calaminici Patrizia 1 , Domingo Cruz Olvera 1
1 Centro de Investigación y de Estudios Avanzados del IPN - CINVESTAV, Chemistry, Mexico.
The Auxiliary Density Functional Theory (ADFT) approach as implemented in the
deMon2k code has been employed [1] to investigate the structure elovution and
the catalytic property of di-molybdenum clusters.
In this talk the obtained results of a systematic first-principle investigation
performed to determine structural, spectroscopic and energetic properties of
these systems ranging the smallest possible size, the Mo2C unit, until clusters of
nanometric size [2,3] will be presented. The catalytic activity has been studied
by model hydrogenation reactions of benzene [4]. For this purpose different
reaction mechanisms were taken into account. This study demonstrates that
these clusters present interesting structural changes with varying cluster size
and that the change of the cluster surface has a direct influence on the catalytic
reaction mechanism and, therefore, in the corresponding reaction rates. The
effect of the change in the cluster spin multiplicity on the studied hydrogenation
model reactions will be discussed, too.
References:
[1] See www.demon-software.com
[2] D. Cruz-Olvera, P. Calaminici, Comput. Theor. Chem. 1078 55 (2016).
[3] D. Cruz-Olvera, G. Geudtner, P. Calaminici, Theor. Chem. Acc. 135 247 (2016).
[4] D. Cruz-Olvera, P. Calaminici, submitted.
Acknowledgment:
CONACYT PROYECT 252658. Computer facilities at Cinvestav and on the
WESTGRID of Compute Canada
Keywords: deMon2k, ADFT, Di-Molybdenum Clusters
Presenting authors email: pcalamin@cinvestav.mx