INVESTIGADORES
BERTERO Nicolas Maximiliano
congresos y reuniones científicas
Título:
Interactions studies between NO and Ni/SiO2 catalyst by PM6 and DFT methods
Autor/es:
CHAFICK BRENO RODRIGUES FLORES; ALEX GUTTERRES TARANTO; MOACYR COMAR JÚNIOR; NICOLÁS M. BERTERO
Lugar:
Ouro Preto - Minas Gerais
Reunión:
Simposio; XVI Simposio Brasilero de Química Teórica SBQT 2011; 2011
Institución organizadora:
SBQT
Resumen:
Investigation
of the structural stability of compounds by both experimental and theoretical
techniques is important for developing new compounds. In catalytic systems,
theoretical approaches to simulate transition states, predict catalyst
stability, or to aid in catalyst characterization has become possible through
development of computational techniques. The objective of the present study is
evaluating a theoretical model to study reaction mechanisms of heterogeneous
catalysis. The structure of the catalyst Ni/SiO2 with adsorbed NO was generated
and optimized with the GAUSSIAN 03W software using the semi-empirical PM6 and
functional density theory (DFT). DFT calculations were performed using the
functional hybrid B3LYP, with the appropriate LANL2DZ and 6-31G(d) base set for
the nickel atom and non-metallic atoms, respectively. Geometric parameters
obtained using PM6 were quite similar to those obtained using DFT. These
results suggests that PM6 is able to simulate heterogeneous catalytic reactions
as efficiently as the B3LYP/6-31G(d) method, but at a lower computational cost.
In a further step, the semi-empirical method with transition metals will be
applied to study the catalytic reduction of more complex and interesting
substrates, such as acetophenone. Both the development of new active and
selective catalysts and the investigation of kinetics of hydrogenation address
for a better rationalizing in the production of valuable fine chemicals.