DFT study of interaction between a hydrogen molecule and AgY<b>-zeolite</b>

Authors

  • I. P
  • J. H
  • I. Echevarria-Chan
  • A. Bravo-Ortega

Keywords:

Interaction energy, hydrogen storage, DFT, Born-Oppenheimer, dynamic interaction

Abstract

The cationic exchange of H by Ag in a HY-{\em 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 {\em 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{\em -zeolite} ring and fragments of 3 tetrahedral sites. The AgY{\em -zeolite} ring represents a cavity that exhibits diffusivity after an adsorption process. This study was developed in the density functional theory level with {\em DZVP} function bases.

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Published

2014-01-01

How to Cite

[1]
I. P, J. H, I. Echevarria-Chan, and A. Bravo-Ortega, “/b>”;, Rev. Mex. Fís., vol. 60, no. 6 Nov-Dec, pp. 460–0, Jan. 2014.

Issue

Vol. 60 No. 6 Nov-Dec (2014): Revista Mexicana de Física.

Section

Articles

License

Authors retain copyright and grant the Revista Mexicana de Física right of first publication with the work simultaneously licensed under a CC BY-NC-ND 4.0 that allows others to share the work with an acknowledgement of the work's authorship and initial publication in this journal.