Author/Authors :
Reddy، نويسنده , , B.V. and Rasouli، نويسنده , , F. and Hajaligol، نويسنده , , M.R. and Khanna، نويسنده , , S.N.، نويسنده ,
Abstract :
Density functional studies of CO oxidation by FenOm (n=1, 2 and m=1–3) clusters are carried out. A new reaction path where a CO molecule adsorbed on to a surface Fe site breaks one FeO bond and a subsequent CO molecule is oxidized by the less coordinated O atom, proceeds in a barrier less manner. An attachment of CO and O2 to this active Fe site results in the formation of CO2 via a CO3 intermediate. The role of charge transfer and the nature of intermediate states in reduced sizes are highlighted.
