Quantum wavepacket investigation of Eley Rideal formation of H2 on a relaxing graphite surface

✍ Scribed by S Morisset; F Aguillon; M Sizun; V Sidis

• Book ID: 104108493
• Publisher: Elsevier Science
• Year: 2003
• Tongue: English
• Weight: 318 KB
• Volume: 378
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/s0009-2614(03)01247-8

✦ Synopsis

A wavepacket study of the dynamics of H 2 formation through a collinear Eley Rideal mechanism that explicitly handles the substrate relaxation effects is presented. The substrate used is a planar polycyclic aromatic hydrocarbon (PAH) which exhibits some strong similarities with a perfect graphite (0 0 0 1) surface. The collision energy range investigated lies between 0.4 meV (T ¼ 5 K) and 0.46 eV. The reaction probability is large, except at very low collision energy. Most of the available energy goes into H 2 vibration. The substrate relaxation facilitates the reaction.