Density functional theory (DFT) has been used to investigate the properties of NO and NO 2 adsorption on a ZnGaAlO 4 (100) surface. The calculation results show that the minimum surface energy is 2.3073 J m −2 . The configuration of NO adsorbed on the surface is more stable through an N-down orientation due to the strong hybridization between d states and the NO-π orbital. In particular, NO approaches Zn via its N side with an adsorption energy of −23.50 kcal mol −1 , while the comparable value is −44.19 kcal mol −1 for NO 2 adsorbed at Zn, suggesting a higher degree of adsorption stability. In addition, substitution of Al with Ga is responsible for the most stable mode of NO 2 adsorption with a binding energy of −53.40 kcal mol −1 . This demonstrates that the process of desorption of NO 2 is thermodynamically feasible. NO 2 adsorbed on the surface is activated, showing that the adsorption can directly lead to a dissociation of NO 2 . Moreover, the process of dissociation of NO 2 adsorbed at Ga is favored due to a lower energy barrier of activation.
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