CATALISIS 2
(2013) 106-111.
Estudio Químico Cuántico de la adsorción de tiofeno y tiofenos
metilados en zeolita ácida
Quantum Chemical study of the thiophene and methylated thiophenes
adsorption on acid zeolite
Olga Castellano1,*, Yilda
Romero1, Raquel Gimón2, Humberto Soscun3
1PDVSA-Intevep.
Gerencia de Investigación Estratégica en Refinación e Industrialización.
Los Teques, Edo. Miranda, Ap. 76343, Caracas
1070-A, Venezuela. E-mail: castellanool@pdvsa.com
2PDVSA-Intevep.
Gerencia Refinación e Industrialización. Los Teques, Edo. Miranda, Ap. 76343, Caracas
1070-A.
3Laboratorio de Química Inorgánica Teórica, Departamento de Química,
Facultad Experimental de Ciencias,
RESUMEN
El presente estudio
describe una investigación químico cuántico a nivel de
Palabras clave: Adsorción de
tiofenos, Teoría Funcional de la Densidad, zeolita ácida
ABSTRACT
This study describes a quantum chemical research at Density Functional Theory level (DFT) of the adsorption of thiophene, 2-methylthiophene and 3-methylthiophene on a model of acidic Faujasite zeolite type, represented by a structure which
contains three rings of 12 members and a Bronsted acid site. The
methodology is based on the application of HCTH functional and double numeric polarized basis set DNP implemented
in the DMOL3 program, which is a DFT calculation
module contained in the program Materials Studio 4.0. The results indicate that thiophene compounds are adsorbed on acidic zeolites type forming Van der Waals type bonds through the Brönsted
acid site of about 10 kcal/ mol and bond distance of 2.5 Å. These results are supported by experimental observations of
organic sulfur compounds on zeolite materials
Keywords: Acid zeolite, Density
Functional Theory, thiophenes adsorption
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