FeO_2/MgO(1 0 0) supported cluster: Computational pursual for a low-cost and low-temperature CO nanocatalyst

摘要

We study the electronic and catalytic properties of FeO_2 adsorbed on a MgO(100) surface which shows potential as a novel low-cost and low-temperature CO nanocatalyst in an overall exothermic reaction. The CO oxidation may be separated into two steps, namely (1) oxidation of CO by the metal oxide leaving a reduced metal oxide and (2) oxidation of the reduced metal by oxygen to regenerate the active metal oxide. It is found that CO and O_2 adsorption energies are the driving force for the CO oxidation by providing the energy required to surmount the activation energies along the reaction path.