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Bonding Nature of Monomeric H2O on Pd: Orbital Cooperation and Competition

Using density functional theory (DFT) calculations, we provide a unified picture of the bonding nature of a H2O monomer on palladium: varying surface symmetry from hexagonal (Pd{111}) to square (Pd{100}) to rectangular (Pd{110}) lattices. Theoretical evidence shows that three distinct ranges of whole d-band energy exhibit cooperative roles in the H2O−Pd bonding mechanisms. Bonding states at low-energy resonances (LERs) are assisted by Pauli repulsion-induced electron rearrangement in nonbonding states around d-band centers (intermediate-energy resonances (IERs)) and by depopulation of partially filled antibonding states at high-energy resonances (HERs). Moreover, we have identified the symmetry-tuned lone-pair competitions. As the degree of surface symmetry is reduced, water adsorption consistently enhances nonsigma components of lp−d overlaps, which originate from distinct balance between electrostatic attraction and Pauli repulsion. Furthermore, we have found divergency effects of s−d hybridization with...