Adsorption of CO on the O2 pre-adsorbed LaFeO3 (0 1 0) surface: A density functional theory study
Source abstract
Abstract
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.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Catalytic Processes in Materials Science · Chemical Looping and Thermochemical Processes · Catalysis and Oxidation Reactions
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