THEORETICAL STUDY OF THE ADSORPTION OF OXYGEN ON SMALL BIMETALLIC K Cu (m, n ≤ 4 ANDm, n=1, 12) CLUSTERS
A theoretical study of the adsorption of molecular oxygen on small bimetallic KmCu n (m, n ≤ 4 and m, n=1,12) clusters was carried out using density functional methods, and compared with the adsorption of O2 on bimetallic Li mCu n (m, n ≤ 4) clusters. The study of the O2-KmCu n s...
Guardado en:
| Autores principales: | , |
|---|---|
| Lenguaje: | English |
| Publicado: |
Sociedad Chilena de Química
2012
|
| Materias: | |
| Acceso en línea: | http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072012000100015 |
| Etiquetas: |
Agregar Etiqueta
Sin Etiquetas, Sea el primero en etiquetar este registro!
|
| Sumario: | A theoretical study of the adsorption of molecular oxygen on small bimetallic KmCu n (m, n ≤ 4 and m, n=1,12) clusters was carried out using density functional methods, and compared with the adsorption of O2 on bimetallic Li mCu n (m, n ≤ 4) clusters. The study of the O2-KmCu n system is important to understand the promotion effects of the alkali atoms on the copper surface participating in the catalytic processes. Adsorption energies ranging from 5.7 to 48.6 kcal/mol were found, which represented values slightly smaller than those calculated for the adsorption of O2 on Li mCu n clusters in a previous study. However, the global reactivity towards O2 was higher in KmCu n than in Li mCu n clusters. |
|---|