A bonding study of CO-benzene co-adsorption on Rh(111)

PAULA JASEN; ESTELA GONZALEZ; GRACIELA BRIZUELA; ALFREDO JUAN

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

ELSEVIER SCIENCE BV

Lugar: Amsterdam; Año: 2010 vol. 323 p. 23 - 27

1381-1169

The co-adsorption of carbon monoxide and benzene on Rh(1 1 1) has been studied using density functional calculations.Weused the ordered p(3×30) surface unit cell for the study. Besides, a comparison of the coadsorption with CO and benzene two-dimensional networks is also given. The hydrogen of the benzene ring presents a bonding angle of 26 degrees. 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–CCOOP of 0.001 is detected.