Abstract

ZARAGOZA, I. P.; PACHECO-SANCHEZ, J. H.; ECHEVARRIA-CHAN, I.  and  BRAVO-ORTEGA, A.. DFT study of interaction between a hydrogen molecule and AgY-zeolite. Rev. mex. fis. [online]. 2014, vol.60, n.6, pp.460-465. ISSN 0035-001X.

The cationic exchange of H by Ag in a HY-zeolite is carried out to study the adsorption of a hydrogen molecule in an AgY-zeolite, which is achieved by means of a BOMD simulation. The chosen zeolite model is representative of adsorbent materials when a cation Ag forms part of surface fragments, and they are considered in this interaction. This study provides a criterion to establish the electronic property of cation promoting a relevant characteristic that must have an adsorbent material. The energy values on this interaction are analyzed to determine an evaluation of the hydrogen adsorption using a AgY-zeolite ring and fragments of 3 tetrahedral sites. The AgY-zeolite ring represents a cavity that exhibits diffusivity after an adsorption process. This study was developed in the density functional theory level with DZVP function bases.

Keywords : Interaction energy; hydrogen storage; DFT; Born-Oppenheimer; dynamic interaction.