Delbecq Françoise, Zaera Francisco
Department of Chemistry, University of California, Riverside, California 92521, USA.
J Am Chem Soc. 2008 Nov 12;130(45):14924-5. doi: 10.1021/ja805803u. Epub 2008 Oct 21.
DFT calculations were performed to explain the preference for the conversion of trans-2-butene to its less stable cis isomer on Pt(111) surfaces reported previously. The results indicate that the main factors controlling the direction of this reaction are the lesser degrees of molecular rearrangement and surface reconstruction required in the adsorption of the cis isomer on the hydrogen-covered Pt surface. This is a case where hydrogen coverage and atomic restructuring not only dominate the energetics of adsorption but also define reaction selectivity.
进行密度泛函理论（DFT）计算，以解释先前报道的反式-2-丁烯在Pt(111)表面转化为较不稳定的顺式异构体的偏好性。结果表明，控制该反应方向的主要因素是顺式异构体在氢覆盖的Pt表面吸附时所需的分子重排和表面重构程度较低。这是一个氢覆盖度和原子重构不仅主导吸附能量学而且决定反应选择性的例子。
