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...
| Autores: | , , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2014 |
| País: | México |
| Institución: | Instituto Tecnológico y de Estudios Superiores de Monterrey |
| Repositorio: | Redalyc-ITESM |
| OAI Identifier: | oai:redalyc.org:57032591008 |
| Acceso en línea: | https://www.redalyc.org/articulo.oa?id=57032591008 |
| Access Level: | acceso abierto |
| Palabra clave: | Física, Astronomía y Matemáticas DFT Born Oppenheimer hydrogen storage Interaction energy |
| Sumario: | 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. |
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