Pathways for dissociative ethane chemisorption on Pt{110} (1x2) using density functional theory

Accurate transition states and pathways for gaseous C2H6 and surface-adsorbed C2H5 dehydrogenation on Pt {110} (1 x 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. (c) 2005 Elsevier B.V. All rights reserved.