Abstract
The dissociative adsorption of a hydrogen molecule on the Pd(110) surface is studied by ab initio total energy calculations. These calculations are based on the density functional theory (DFT) with generalized gradient approximation (GGA), plane wave basis, and ultra-soft pseudo-potentials. A variety of dissociation pathways are analyzed in detail. We have found non-activated as well as some activated pathways. Moreover, a precursor state and transition states are identified. In order to understand the dissociation mechanism, the electronic structure along different reaction paths is analyzed in detail by examining the projected density of states onto bonding and antibonding orbitals. This has allowed us to understand how the adsorbate–substrate bond is formed, and the role played by the orientation of the H–H bond. The energetic order of the different pathways is essentially determined by the interaction between the Pd orbitals and the bonding orbital of the hydrogen molecule.
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