Determination of the crotonaldehyde structures on Pt and PtSn surface alloys from a combined experimental and theoretical study

A complementary experimental and theoretical study of the alloying effects of Sn on the molecule–surface bonding of crotonaldehyde on Pt(111) is presented. By comparing high-resolution electron energy loss spectroscopy (HREELS) data and density-functional theory (DFT) calculations of vibrational spectra from a complete set of possible adsorption configurations of crotonaldehyde on the Pt(111) and Pt2Sn(111) surfaces, we are able to identify the adsorption structures present on the surface. An interpretation of the HREELS spectra for these highly complex systems is proposed and the effect of alloying with Sn on the molecule–surface interactions is addressed.

本文对锡（Sn）对巴豆醛在Pt(111)上的分子 - 表面键合的合金化效应进行了实验和理论相结合的研究。通过比较高分辨率电子能量损失谱（HREELS）数据以及对巴豆醛在Pt(111)和Pt2Sn(111)表面上所有可能的吸附构型的振动光谱进行的密度泛函理论（DFT）计算，我们能够确定表面上存在的吸附结构。针对这些高度复杂的体系提出了对HREELS光谱的一种解释，并阐述了锡合金化对分子 - 表面相互作用的影响。