DFT study of carbon monoxide adsorption on α-Al2O3(0001)

► A study of CO adsorption on α-Al2O3(0001) surface computationally by the DFT-GGA method and on α-Al2O3 powder experimentally by FTIR was conducted. ► The adsorption energy of CO of 0.52 eV at ¼ monolayer coverage decreased to 0.4 eV at full coverage due to structural changes. ► The vibrational frequency of ν CO was found blue shifted both computationally and by experiment with respect to gas phase. ► The blue shift with respect to gas phase CO decreased with increasing coverage. ► The isosteric heat of adsorption on powder Al2O3 was found to be about ½ that computed using DFT-GGA on the (0001) model surface.