Adsorption properties of CH3OH on Al (111) and Fe (100) surfaces:: A periodic first-principles investigation

The molecular adsorption of CH3OH on different metal surfaces including Al (111) and Fe (100) is reported. We present the results of a density functional theory (DFT) study on the mechanism of the molecular adsorption of methanol by applying the generalized gradient approximation (GGA) to a three-dimensional supercell representing aluminium and iron crystal planes. It has been observed that the molecular adsorption of CH3OH on the Fe (100) surface occurs more easily than that on the Al (111) surface. The on-top adsorption of the O atom of CH3OH is found to be more energetically favorable on the Al (111) surface. The different orientations of the CH3 group of CH3OH have almost the same adsorption energies.