DFT study of interaction between a hydrogen molecule and AgY-zeolite
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.
| Main Authors: | , , , |
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| Format: | Digital revista |
| Language: | English |
| Published: |
Sociedad Mexicana de Física
2014
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| Online Access: | http://www.scielo.org.mx/scielo.php?script=sci_arttext&pid=S0035-001X2014000600005 |
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