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.