Multidimensional Potential Energy Surface for H2 Dissociation over Cu(111)

We present ab initio density functional calculations within the generalized gradient approximation for H-2 dissociating over Cu(111). The minimum barrier for dissociation is 0.5 eV and shows large corrugation within the unit cell and a strong dependence on the molecular orientation. Dissociation is predicted to depend strongly on translational, vibrational, and rotational degrees of freedom in accordance with experiment.

We show that even for a noble metal, the d electrons are important for the molecule-surface interaction.