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

Artikel i vetenskaplig tidskrift, 1994

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.