Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
Formation of molecular hydrogen on a graphite surface via an Eley-Rideal mechanism
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DOI：
10.1016/s0009-2614(00)00128-7
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发表时间：
2000-03-17
影响因子：
2.8
通讯作者：
Fisher, AJ
中科院分区：
文献类型：
--
作者：
Farebrother, AJ;Meijer, AJHM;Fisher, AJ
从理论上研究了石墨上氢原子通过 Eley-Rideal 机制的缔合脱附。与时间无关的量子反应散射计算是在使用密度泛函理论的广义梯度近似计算的势能表面上进行的。即使对于低碰撞能量，不存在反应势垒也会导致反应概率接近于 1。 H-2 的振动产物分布显示出 (upsilon = 2) 振动态的峰值，并具有相当数量的更高态。讨论了这些结果对星际介质化学的重要性。 (C) 2000 Elsevier Science B.V. 保留所有权利。
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 H-2 shows a peak in the (upsilon = 2) vibrational state with appreciable population of higher states. The significance of these results for chemistry in the interstellar medium is discussed. (C) 2000 Elsevier Science B.V. All rights reserved.