Interaction of CO with Pd-Doped α-Fe<sub>2</sub>O<sub>3</sub> (001) in the CLC System: A Density Functional Analysis

Abstract

The present work is devoted to the theoretical interpretation of interaction of CO molecule with Pd-doped α-Fe2O3(001) using density functional theory (DFT). Two doping types were taken into account, which either a pair of Fe atoms of α-Fe2O3(001) surface was replaced by Pd or a pair of Pd atoms embedded into the vacancy between surface layer and sub-surface layer of α-Fe2O3(001). Three different active sites of the α-Fe2O3(001) surface and the Pd-doped α-Fe2O3(001) surface were considered for the interaction between CO and these surfaces. We found that the binding energy of CO on Pd-doped α-Fe2O3(001) surface was much more than that of the clean α-Fe2O3(001) surface. Results indicated metallic atoms are a Subscript text ctive site for adsorption of CO molecule, and the S(001) while interaction between CO molecule and surface doped by replacing Fe atom with Pd atom, stronger interaction happen between CO molecule and Pd embedded-doped α-Fe2O3(001) surface than that between CO molecule and the ideal surface, leading to the formation of CO2precursor species.