Adsorption of CO on the O_2 pre-adsorbed LaFeO_3 (0 1 0) surface: A density functional theory study

다국어 초록 (Multilingual Abstract)

The adsorption of CO molecule on the O_2 pre-adsorbed LaFeO_3 (0 1 0) surface has been investigated using a density functional theory calculation. The calculated results show that the most appropriate reaction occurs between the CO and the pre-adsorbed O_2. After CO adsorption, the bonding mechanism between Fe site and the pre-adsorbed O_2 is not modified, and the HOMO―LUMO energy gap of the M1 mode is narrowed, which is caused by the redistribution of electron density in the surface.

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