Adsorption of NO Molecule on Spinel-Type CuFe2O4 Surface: A First-Principles Study

The electronic properties of spinel-type CuFe2O4 material and the adsorption behavior of NO molecule on CuFe2O4 (100) surface were studied by using density functional theory method with on-site correction for Coulomb interaction (DFT+U). Our studies suggest that the ground state of CuFe2O4 bulk has an inverse spinel structure, which is a magnetic semiconductor. On the inverse spinel-type CuFe2O4 (100) surface, NO molecule prefers to adsorb on the top site of surface Fe atom with the formed N–Fe bond. The adsorption energy, electronic properties, and structures were investigated to provide an initial understanding to the catalysis of NO molecule over CuFe2O4 surface.