title: Brønsted sites on acid-treated montmorillonite: a theoretical study with probe molecules.
abstract: The effect of isomorphic substitution on Brønsted acid sites, generated during acid treatment of montmorillonite, was studied using the density functional theory (DFT) and the cluster model method. Cluster models describing acid montmorillonite were constructed and used as a matrix for the protonation of several test molecules under different types of isomorphic substitution. Our results concerning geometries, energies, and infrared vibrational frequencies indicate that isomorphic substitution of aluminum with magnesium in the octahedral sheet leads to stronger acid sites and more effective protonation of test molecules than those produced by substitution of silicon with aluminum in the tetrahedral sheet.
authors: Centro de Investigaciones Téoricas, Facultad de Estudios Superiores Cuautitlán, Universidad Nacional Autónoma de México, Cuautitlan Izcalli, CP 54740, Edo. México, México. brionesjurado@gmail.com
authors: Claudia
authors: C
authors: Briones-Jurado
authors: Esther
authors: E
authors: Agacino-Valdés