Formation of molecular hydrogen on a graphite surface via an Eley–Rideal mechanism

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• 作者：Farebrother ; Adam J. ; Meijer ; Anthony J.H.M. ; Clary ; David C. ; Fisher ; Andrew J.
• 刊名：Chemical Physics Letters
• 出版年：2000
• 期刊代码：7_00092614
• 类别：ph
• 出版时间：March 17, 2000
• 卷：319
• 期：3-4
• 页码：303-308
• 文件大小：274 K

摘要

The associative desorption of hydrogen atoms on graphite via an Eley–Rideal mechanism is studied theoretically. Time-independent quantum reactive scattering calculations are performed on a potential energy surface calculated using the generalised gradient approximation of density functional theory. The absence of a barrier to reaction leads to a reaction probability which is close to one, even for low collision energies. The vibrational product distribution of H₂ shows a peak in the (v=2) vibrational state with appreciable population of higher states. The significance of these results for chemistry in the interstellar medium is discussed.