Adsorption of NO on the SrFeO3 (0 0 1) surface: A DFT study

• The most stable configuration is Fe–NO structure in the FeO-terminated SrFeO3 (0 0 1) surface.
• The Fe–N bond is mainly from the hybrid between the Fe-d and N-p orbit.
• The electrons transferred when NO adsorption on the SrO-terminated surface is more than that of FeO-terminated surface.
• The SrFeO3 could be used as gas sensing material for detecting NO gas.

Density functional theory was used to investigate the adsorption of NO molecule on the SrFeO3 (0 0 1) surface. Results show that the NO prefers to be adsorbed on the FeO-terminated SrFeO3 (0 0 1) surface and the most stable configuration is Fe–NO structure. In the adsorption process electrons transfer from the surface to the NO molecule. The number of the electrons transferred when NO adsorption on the SrO-terminated SrFeO3 (0 0 1) surface is more than that of FeO-terminated SrFeO3 (0 0 1) surface. For the most stable Fe–NO configuration, NO could be adsorbed through the Fe–N bond due to the hybridization of the Fe-d and the N-p orbit.

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