Adsorción de hidrógeno sobre estructuras zeolíticas de ZIF-8: Análisis estructural y energético a través de simulación molecular
DOI:
https://doi.org/10.65093/aci.v16.n4.2025.42Palabras clave:
hidrógeno, estructura metal-orgánica, ZIF-8, Grand Canonical Monte CarloResumen
En este estudio se compara la capacidad adsorción de hidrógeno a 77 K y 298 K en ZIF-8 y presiones de 0.5 hasta 80 atmósferas, empleando simulaciones de Dinámica Molecular (DM) y Grand Canonical Monte Carlo (GCMC). Los análisis incluyen isotermas de adsorción, funciones de distribución radial, mapas de densidad y energías de adsorción. La adsorción a 77 K es mayor que a 298 K, alcanzando una adsorción de 16 mmol/g y de 0.5 mmol/g, respectivamente, coincidiendo con la literatura. Los sitios de adsorción del hidrógeno no son afectados por cambios en la temperatura y presión, el sitio preferencial es el carbono C2 del ligando 2-metilimidazolato, seguido del carbono C3 del grupo metilo del ligando y a una distancia mayor del ión Zinc. Los mapas de densidad y energías indican que el hidrógeno se adsorbe sobre todos los poros del ZIF-8 y que la energía es aproximadamente de -459 kcal/mol.
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