Adsorption of CO on the O2 pre-adsorbed LaFeO3 (0 1 0) surface: A density functional theory study

The adsorption of CO molecule on the O2 pre-adsorbed LaFeO3 (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 O2. After CO adsorption, the bonding mechanism between Fe site and the pre-adsorbed O2 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.

► The most appropriate reaction occurs between the CO and the pre-adsorbed O2.
► The bonding mechanism between Fe site and the pre-adsorbed O2 is not modified after CO adsorption.
► The HOMO–LUMO energy gap of the M1 mode is narrowed after CO adsorption.