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Catalytic reduction of NO by material surface attracts growing interests due to its promising applications in air purification. Here, the adsorption and dissociation behaviors of single NO molecule on the Be(0001) surface were systematically investigated using first-principles calculations. Through potential energy surface calculations, we found that NO molecule can adsorb on the surface without any energy barrier along the vertical channels with N end-on orientation, among which adsorption on the hcp hollow site of the Be(0001) surface is the most energetically favorable. Moreover, the dissociation of NO molecule along the fcc hollow channel was investigated, and it was found that the dissociation process of NO is an activated type with an energy barrier of 0.34 eV, indicating that the reduction of NO on the Be(0001) surface is energetically probable. The electronic structure analyzing of the most stable chemisorption state that locates on the hcp site, along with the sizeable charge redistribution, reveals that the chemisorption of NO on the Be(0001) surface is dominated by the interaction between the molecular orbital 2 π ∗ of NO molecule and electronic state p of surface Be atom. [ABSTRACT FROM AUTHOR]