科研之友
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摘要
In this letter, we investigate the reaction paths for the N-2 dissociation on the Ru(11 (2) over bar1) surface. Our results show that the N-2 molecule has two preactivated states where it is in a 4-fold coordination. The reaction path which involves the N-2 in a B-5 coordination in the transition state has an apparent activation energy of 19 kJ/mol. This is about 16 kJ/mol lower than the path in which N-2 has a B-4 coordination. Our results confirm that it is a B-5 coordination of the N-2 in the transition state that leads to a low dissociation barrier and that such a coordination may be found on stepped, double stepped, and open surfaces as well as nanoparticles.
- 出版日期2008-11-20
