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Abstraction of preadsorbed oxygen from CaO(100) by carbon monoxide

Anders Snis ; Itai Panas (Institutionen för oorganisk miljökemi) ; Dan Strömberg
Surf Sci Lett (0039-6028). Vol. 310 (1994), 1-3, p. L579-L582.
[Artikel, refereegranskad vetenskaplig]

The mechanism for abstraction of preadsorbed oxygen from CaO(100) by CO(g) to form CO2(g) is investigated by electronic structure calculations. The reaction mechanism is assumed to be the reverse of the one obtained for the decomposition of N2O(g) at CaO(100) [Surf. Sci 292 (1993) 317]. A 32 kcal/mol barrier for reaction is calculated. Adsorbed oxygen, Oads, to surface vibration frequencies in the range 840–930 cm−1 are calculated. These values are in qualitative agreement with experiment.

Nyckelord: theoretical calculations, surface, carbon monoxide, carbon dioxide, mechanism, adsoprtion,



Denna post skapades 2009-03-19. Senast ändrad 2010-04-30.
CPL Pubid: 91633

 

Institutioner (Chalmers)

Institutionen för oorganisk miljökemi (1900-2004)
Institutionen för miljövetenskap och kulturvård (1954-2005)

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