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ACI Avances en Ciencias e Ingenierías

SECCIÓN A: CIENCIAS EXACTAS

Vol. 2 Núm. 2 (2010)

Estudio computacional cuanto-mecánico de la interacción del hidrógeno molecular

DOI
https://doi.org/10.18272/aci.v2i2.19
Enviado
julio 2, 2015
Publicado
2009-04-01

Resumen

El potencial del ZnO4(1,4-bencenodicarboxilato)3 [MOF-5] para almacenar hidrógeno vía adsorción es evaluado a través de cálculos cuanto-mecánicos de la energía de interacción entre moléculas de H2 y diferentes sitios de la estructura cristalina de este material. En una primera fase del estudio, la energía de interacción es calculada en modelos periódi­cos usando el funcional B3LYP como nivel de teoría junto con un set de funciones base localizadas de tipo Gaussiano que es usado para expandir la función de onda del siste­ma. Posteriormente, con el objetivo de obtener resultados que describan mejor el proceso, se incluye a los valores calculados la contribución de las fuerzas de dispersión mediante el método P-ONIOMusando cálculos MP2 en modelos moleculares extraídos de la estructura cristalina.

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