DFT study of 2-butyne-1,4-diol adsorption on Ni(1Â 1Â 1) or Ni(1Â 0Â 0) clusters

► DFT calculation was applied to 2-butyne-1,4-diol adsorbed on an Ni(1 1 1) or Ni(1 0 0) model cluster surface. ► The 2s orbital of carbon atoms contribute to the adsorption energy more than that of the 2p orbital. ► A two-stage interaction of 2-butyne-1,4-diol with the substrate surface was clarified. ► Two-stage interaction includes a weak interaction due to oxygen atoms in a long-range and a strong interaction due to a triple bond in a short-range.