| dc.creator | I. P. Zaragoza | |
| dc.creator | J. H. Pacheco-Sánchez | |
| dc.creator | I. Echevarria-Chan | |
| dc.creator | A. Bravo-Ortega | |
| dc.date | 2014 | |
| dc.date.accessioned | 2019-10-08T20:35:38Z | |
| dc.date.available | 2019-10-08T20:35:38Z | |
| dc.identifier | http://www.redalyc.org/articulo.oa?id=57032591008 | |
| dc.identifier.uri | http://hdl.handle.net/11285/635089 | |
| dc.description | 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. | |
| dc.format | application/pdf | |
| dc.language | en | |
| dc.publisher | Sociedad Mexicana de Física A.C. | |
| dc.relation | http://www.redalyc.org/revista.oa?id=570 | |
| dc.rights | Revista Mexicana de Física | |
| dc.source | Revista Mexicana de Física (México) Num.6 Vol.60 | |
| dc.subject | Física, Astronomía y Matemáticas | |
| dc.subject | Interaction energy | |
| dc.subject | hydrogen storage | |
| dc.subject | DFT | |
| dc.subject | Born-Oppenheimer | |
| dc.subject | dynamic interaction | |
| dc.title | DFT study of interaction between a hydrogen molecule and AgY-zeolite | |
| dc.type | Artículo científico | |