First-principle study of NO adsorption on the LaFeO3 (0 1 0) surface

The adsorption of NO molecule on the LaFeO₃ (0 1 0) surface was studied using first-principle calculations based on density functional theory. The calculated results indicate that the Fe-top site is the most favorable for NO adsorption. The N-O bond length, Mulliken charge, and the N-O vibration frequency of the NO molecule are discussed after adsorption. The analysis results of the density of the states show that when NO is adsorbed with the Fe-NO configuration, the bonding mechanism is mainly from the interaction between the NO and the Fe d orbit.