Density function theory study on adsorption and dissociation of H2O on Pd nanowire

The adsorption and dissociation of H2O in Pd nanowire have been investigated by the density functional theory (DFT) studies. First, we construct Pd nanowire by basin-hopping method and use DFT calculation to find the ground state of Pd nanowire, and put the H2O molecular on different adsorption sites and the H2O molecule is found to preferentially absorb on a Top (T) site. The H2O molecule lies parallel to the Pd nanowire surface, while the O atom is bound at a Top site. We also calculate the partial density of state (PDOS) and election density difference. In addition, our calculated results demonstrate that the bonding between H2O and Pd nanowire is contributed by d orbitals of Pd nanowire and p orbitals of O atom. The nudged elastic band (NEB) method is applied to locate transition states and minimum energy pathways (MEP), and we discuss the dissociation behavior of the side-on H2O molecules on the top site of hexagonal and tetragonal planes, respectively.