Quantum theory of dissociative chemisorption on metal surfaces

Recent theoretical progress in gas-surface reaction dynamics, a field relevant to heterogeneous catalysis, is described. One of the most fundamental reactions, the dissociative chemisorption of H-2 on metal surfaces, can now be treated accurately using quantum mechanics. Density functional theory is used to compute the molecule-surface :interaction, and the motion of the hydrogen atoms is simulated using quantum dynamics, modeling all six molecular degrees of freedom. Theory is in good quantitative agreement with molecular beam experiments, offering useful interpretations, and allowing reliable predictions. The success of the approach calls for extensions to larger systems, such as dissociative chemisorption of polyatomic molecules.