Oxygen molecule dissociation on the Al(111) surface
Oxygen molecule dissociation on the Al(111) surface
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DOI：
10.1103/physrevlett.84.705
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发表时间：
2000-01-24
影响因子：
8.6
通讯作者：
Laasonen, K
中科院分区：
文献类型：
--
作者：
Honkala, K;Laasonen, K
用密度泛函理论的从头计算方法研究了O-2在Al（111）表面的解离吸附。在粘附概率实验中，存在O-2解离的活化势垒，但我们的计算预测仅对一个轨迹存在活化势垒。我们的结果也不支持电荷从表面转移到分子的模型作为一个键断裂机制。相反，当吸附物接近板时，O-2轨道和Al状态之间的杂化增加对于解离是重要的。
The dissociative adsorption of the O-2 On the Al(111) surface is studied using ab initio calculations based on density-functional theory. In the sticking probability experiments an activation barrier for the O-2 dissociation exists, but our calculations predict a barrier only for one trajectory. Also our results do not support the model of charge transfer from the surface to the molecule as a bond breaking mechanism. Instead, the increasing hybridization between O-2 orbitals and Al states, when the adsorbate approaches the slab, is significant for the dissociation.