Estudio computacional del proceso de adsorción del ion fosfato en las superficies de CaO y γ-Al2O3

Fernando Camacho-Valencia; Luis Humberto Mendoza-Huizar; J. Andrés Tavizón Pozos; Gabriela Alejandra Vázquez-Rodríguez

Autores/as

Fernando Camacho-Valencia Universidad Autónoma del Estado de Hidalgo
Luis Humberto Mendoza-Huizar Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0003-2373-4624
J. Andrés Tavizón Pozos Universidad Autónoma Latinoamericana https://orcid.org/0000-0002-8788-4034
Gabriela Alejandra Vázquez-Rodríguez Universidad Autónoma del Estado de Hidalgo https://orcid.org/0000-0001-8351-8451

Palabras clave:

calcio, alúmina, fosfato, adsorción, catálisis

Resumen

En el presente trabajo se analizó la adsorción del ion fosfato sobre superficies de óxido de calcio (CaO) y óxido de aluminio en su fase gamma (γ-Al₂O₃), modeladas como cúmulos de tamaño finito y utilizando el nivel de teoría semiempírico PM6. Se calcularon las energías de adsorción, y se obtuvieron valores de ΔH_ads = -476.159 kJ/mol para la interacción entre el fosfato y la superficie de CaO, y de -2357.1 kJ/mol para la interacción con la γ-Al₂O₃. Los resultados indican que la interacción entre el ion fosfato y la superficie de CaO corresponde a un proceso de fisisorción, caracterizado por una energía de adsorción relativamente baja e interacciones débiles, predominantemente de tipo electrostático y de Van der Waals. En contraste, la fuerte interacción observada en el sistema fosfato–γ- Al₂O₃, junto con el alto valor estimado para la energía de adsorción, sugieren un proceso de quimisorción, en el cual se forman enlaces químicos entre el adsorbato y la superficie.

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