Ab initio study on the adsorption and oxidation of HCHO with Ag-2 cluster

Citation
Br. Shen et al., Ab initio study on the adsorption and oxidation of HCHO with Ag-2 cluster, THEOCHEM, 469, 1999, pp. 157-161
Citations number
22
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE
ISSN journal
01661280 → ACNP
Volume
469
Year of publication
1999
Pages
157 - 161
Database
ISI
SICI code
0166-1280(19990901)469:<157:AISOTA>2.0.ZU;2-T
Abstract
We present an ab initio study on the adsorption and oxidation of HCHO on th e Ag-2 dimer. HCHO is found to weakly adsorb on the neutral Ag-2 cluster an d the adsorption energy increases when the Ag-2 cluster is positively charg ed. The adsorption of HCHO on Ag-2 is promoted by pre-adsorbed OH species w hile coadsorbed H has no effect. The formation of eta(2)-methylendioxy is i nhibited if the Ag-2 cluster is positively and properly charged, which enha nce the selectivity of the partial oxidation of methanol. These results pro vide insight into the reaction mechanism of HCHO on silver surfaces and may guide the design of novel catalysts. (C) 1999 Elsevier Science B.V. All ri ghts reserved.