Reaction of Gas-Phase Atomic Hydrogen with Chemisorbed Hydrogen Atoms on an Iron Surface

摘要

The reaction of gas-phase atomic hydrogen with hydrogen atoms chemisorbed on Fe(110) surface is studied by use of classical trajectory procedures. Flow of energy between the reaction zone and bulk solid phase has been treated in the generalized Langevin equation approach. A London-Eyring-Polanyi-Sato energy surface is used for the reaction zone interaction. Most reactive events are found to occur in strong single-impact collisions on a subpicosecond scale via the Eley-Rideal mechanism. The extent of reaction is large and a major fraction of the available energy goes into the vibrational excitation of H2, exhibiting a vibrational population inversion. Dissipation of reaction energy to the heat bath can be adequately described using a seven-atom chain with the chain end bound to the rest of solid. The extent of reaction is not sensitive to the variation of surface temperature in the range of Ts=0-300 K in the fixed gas temperature, but it shows a minimum near 1000 K over the Tg=300-2500 K.