A THEORETICAL-STUDY OF HCO2H ADSORPTION ON TIO2(110)

Authors
AHDJOUDJ J MINOT C
Citation
J. Ahdjoudj et C. Minot, A THEORETICAL-STUDY OF HCO2H ADSORPTION ON TIO2(110), Catalysis letters, 46(1-2), 1997, pp. 83-91
Citations number
64
Categorie Soggetti
Chemistry Physical
Journal title
Catalysis letters → ACNP
ISSN journal
1011372X
Volume
46
Issue
1-2
Year of publication
1997
Pages
83 - 91
Database
ISI
SICI code
1011-372X(1997)46:1-2<83:ATOHAO>2.0.ZU;2-I
Abstract
This paper presents calculations (CRYSTAL program) on the interaction of formic acid with models for the (110) face of the rutile TiO2 struc ture. HCO2H strongly dissociates on the surface leading to a formate a nion. Thus, the best adsorption mode results from an acidic cleavage c ontrary to what would be expected from the comparison of the basic and acidic gas-phase cleavages. This occurs since the adsorbed HCO2- is s tabilized as a bidentate species; the adsorption involves two oxygen a toms bound to two surface titanium atoms.