The Structure of Benzoquinone Chemisorbed on Pd(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory

被引:0
作者
Alnald Javier
Youn-Geun Kim
Jack Hess Baricuatro
Perla B. Balbuena
Manuel P. Soriaga
机构
[1] Texas A&M University,Department of Chemistry
[2] Texas A&M University,Department of Chemical Engineering
来源
Electrocatalysis | 2012年 / 3卷
关键词
Oxidative hydroquinone chemisorption on Pd(111) electrode; Benzoquinone chemisorption on Pd(111) electrode; Density functional theory; Electrochemical scanning tunneling microscopy; High-resolution electron energy loss spectroscopy;
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摘要
Earlier studies on the chemisorption of hydroquinone (H2Q) on well-defined Pd(111) surfaces based on electrochemistry, high-resolution electron energy loss spectroscopy, and in situ scanning tunneling microscopy revealed that H2Q undergoes oxidative chemisorption to generate an adlayer of benzoquinone oriented flat, albeit with a slight tilt. Certain structural details, however, such as the actual adsorbate structure and the surface coordination site could not be unambiguously confirmed solely from the experimental measurements. Density functional theory was thus employed not only to calculate the total adsorption energies of the likely configurations but also to simulate their respective vibrational spectra. The results suggest that: (1) the flat-adsorbed quinone ring is centered on a bridge site in which the C2 axis that points along the para-oxygen atoms is rotated 30° from the [110] direction of the Pd(111) substrate; (2) the p-oxygen atoms are located above twofold sites; and (3) quinonoid ring is slightly puckered with the C–H bonds tilted away from the surface, at an angle of approximately 20°.
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页码:353 / 359
页数:6
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