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Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD3/Cu(111)
The Journal of Chemical Physics ( IF 4.4 ) Pub Date : 2018-07-17 , DOI: 10.1063/1.5039749
Linsen Zhou 1 , Bin Jiang 2 , Maite Alducin 3, 4 , Hua Guo 1
Affiliation  

Through extensive direct dynamics studies of a prototypical Eley-Rideal type process, we demonstrate that fingerprints of microscopic reaction mechanisms can be identified in product distributions. Specifically, the umbrella vibration of CD4 formed by reacting gaseous D atoms with CD3 adsorbed on Cu(111) is highly excited if the reaction is initiated by a direct collision between the reactants due to the necessary inversion of the CD3 moiety. On the other hand, an indirect collision via a hot atom mechanism leads to much lower excitation in this product vibrational mode, and as such, an inversion is unnecessary. This fingerprint suggests an experimentally verifiable means to disentangle different mechanistic pathways.

中文翻译:

交流:产品分布中反应机理的指纹:D与CD3 / Cu(111)之间的Eley-Rideal型反应

通过对原型Eley-Rideal类型过程的广泛直接动力学研究,我们证明了可以在产品分布中识别出微观反应机理的指纹。具体地说,如果由于气态D原子与吸附在Cu(111)上的CD 3的反应而形成的CD 4的伞振动由于CD 3部分的必要转化而通过反应物之间的直接碰撞而引发,则将受到高度激发。另一方面,通过热原子机理的间接碰撞导致在该产品振动模式下的激发要低得多,因此,不需要反转。此指纹表明,有一种实验可验证的方法可以解开不同的机械路径。
更新日期:2018-07-21
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