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α,β-unsaturated alcohol(UOL)is an important type of organic intermediates in fine chemical industry,which has been widely used in the production of fragrance and pharmaceuticals.[1-2] It is very important to study the adsorption and reaction behaviors of UOL on typical metal catalysts.In the present work,trans-and cis-crotonaldehyde(CAL)adsorption behaviors on Ir(111)were systematically investigated using density functional theory(DFT)method.