The local density functional theory coupled to the molecular cluster approach has been used to study the chemisorption of Br∅nsted acids (H2O, H2S, HCN, CH3OH and CH3SH) on the ZnO(0001) polar surface. Geometrical parameters and vibrational frequencies for selected species molecularly and dissociatively chemisorbed have been computed. The agreement with literature experimental data, when available, has been found to be good. The nature of the interaction between the conjugate base of the examined Br∅nsted acids and the Lewis acid site available on the surface has been elucidated, confirming its leading role in determining the actual relative acidity scale obtained by titration displacement reactions. The strength of this interaction follows the order OH− ≈ CN− > CH3O− > SH− > CH3S−.

A LCAO-LDF Study of Brønsted Acids Chemisorption on ZnO(0001)

CASARIN, MAURIZIO;MACCATO, CHIARA;
1996

Abstract

The local density functional theory coupled to the molecular cluster approach has been used to study the chemisorption of Br∅nsted acids (H2O, H2S, HCN, CH3OH and CH3SH) on the ZnO(0001) polar surface. Geometrical parameters and vibrational frequencies for selected species molecularly and dissociatively chemisorbed have been computed. The agreement with literature experimental data, when available, has been found to be good. The nature of the interaction between the conjugate base of the examined Br∅nsted acids and the Lewis acid site available on the surface has been elucidated, confirming its leading role in determining the actual relative acidity scale obtained by titration displacement reactions. The strength of this interaction follows the order OH− ≈ CN− > CH3O− > SH− > CH3S−.
1996
File in questo prodotto:
Non ci sono file associati a questo prodotto.
Pubblicazioni consigliate

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/106207
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 11
  • ???jsp.display-item.citation.isi??? 10
  • OpenAlex ND
social impact