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

PAULA V. JASEN; ESTELA A. GONZÁLEZ; GRACIELA BRIZUELA; ALFREDO JUAN

JOURNAL OF MOLECULAR CATALYSIS A-CHEMICAL

ELSEVIER SCIENCE BV

Año: 2010 vol. 323 p. 23 - 27

1381-1169

<!-- /* Font Definitions */ @font-face {font-family:"Times New Roman"; panose-1:0 2 2 6 3 5 4 5 2 3; mso-font-charset:0; mso-generic-font-family:auto; mso-font-pitch:variable; mso-font-signature:50331648 0 0 0 1 0;} /* Style Definitions */ p.MsoNormal, li.MsoNormal, div.MsoNormal {mso-style-parent:""; margin:0cm; margin-bottom:.0001pt; mso-pagination:widow-orphan; font-size:12.0pt; font-family:"Times New Roman";} table.MsoNormalTable {mso-style-parent:""; font-size:10.0pt; font-family:"Times New Roman";} @page Section1 {size:612.0pt 792.0pt; margin:72.0pt 90.0pt 72.0pt 90.0pt; mso-header-margin:36.0pt; mso-footer-margin:36.0pt; mso-paper-source:0;} div.Section1 {page:Section1;} --> The co-adsorption of carbon monoxide and benzene on Rh(111) has been studied using density functional calculations.  We used the ordered p(3x30) 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.