Pathways for dissociative ethane chemisorption on Pt{1 1 0} (1 × 2) using density functional theory

Accurate transition states and pathways for gaseous C2H6 and surface-adsorbed C2H5 dehydrogenation on Pt{1 1 0} (1 × 2) have been characterised. The electronic structure is treated within a density functional theory framework, and the transition states are refined using hybrid eigenvector-following with variational eigenvector refinement and tangent space minimisation.