The DV-X
α-Cluster molecular orbital method has been applied to investigate the mechanism of NO adsorption and dissociation at the oxygen vacancy of LaCoO
3 perovskite-type oxides. This study has been undertaken in order to design and develop the catalysts with high activities for the NO
x direct decomposition. It is indicated by calculation that when NO is adsorbed at the oxygen vacancy of LaCoO
3 catalyst, almost half of the 2π
* band in the adsorbed NO is occupied with electrons, because of the electron back donation from the catalyst to the 2π
* band of adsorbed NO. It is concluded that N-O bond becomes weak as NO adsorbs at the oxygen vacancy of LaCoO
3 catalyst at the primary step of NO decomposition.
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