info:eu-repo/semantics/article
A bonding study of CO-benzene co-adsorption on Rh(1 1 1)
Fecha
2010-05Registro en:
Gonzalez, Estela Andrea; Brizuela, Graciela Petra; Juan, Alfredo; Jasen, Paula Verónica; A bonding study of CO-benzene co-adsorption on Rh(1 1 1); Elsevier Science; Journal of Molecular Catalysis A: Chemical; 323; 1-2; 5-2010; 23-27
1381-1169
CONICET Digital
CONICET
Autor
Gonzalez, Estela Andrea
Brizuela, Graciela Petra
Juan, Alfredo
Jasen, Paula Verónica
Resumen
The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations. We used the ordered p(3 × 30) surface unit cell for the study. Besides, a comparison of the co-adsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26°. The electronic structure reveals that the CO does not interact with benzene. Regarding the bonding, the Rh-Rh overlap population decreases 36.7% after co-adsorption, which is almost, the same decrease after CO adsorption. The CO-benzene interaction is very weak and a small Hbenzene-CCO OP of 0.001 is detected.