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

AInald Javier; Youn-Geun Kim; Jack Hess Baricuatro

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

机译：化学吸附在Pci（111）上的苯醌醌的结构：通过密度泛函理论模拟EC-STM图像和HREELS光谱

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Earlier studies on the chemisorption of hydroqui-none (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°.

机译：早期基于电化学，高分辨率电子能量损失谱和原位扫描隧道显微镜的研究，氢在定义明确的Pd（111）表面上对氢醌（H2Q）的化学吸附作用表明，H2Q经历了氧化化学吸附作用，生成了苯醌定向平坦，尽管略有倾斜。但是，某些结构细节，例如实际的吸附物结构和表面配位点，不能仅仅从实验测量中得到明确证实。因此，密度泛函理论不仅用于计算可能构型的总吸附能，还用于模拟它们各自的振动谱。结果表明：（1）平面吸附的醌环以桥接位点为中心，其中沿对氧原子指向的C2轴从Pd（111）衬底的[110]方向旋转30°。 ; （2）对氧原子位于两个位点以上; （3）醌型环略微皱折，其C-H键远离表面倾斜，倾斜角度约为20°。

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《Electrocatalysis》 |2012年第4期|共7页
作者
AInald Javier; Youn-Geun Kim; Jack Hess Baricuatro;
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正文语种 eng
中图分类化学动力学、催化作用;
关键词
Oxidative hydroquinone chemisorption on Pd (111) electrode; Benzoquinone chemisorption on Pd(l 11) electrode; Density functional theory; Electrochemical scanning tunneling microscopy; High-resolution electron energy loss spectroscopy;

机译：钯（111）电极上的氧化氢醌化学吸附;钯（l 11）电极上的苯醌化学吸附;密度泛函理论;电化学扫描隧道显微镜;高分辨率电子能量损失谱;

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1. The Structure of Benzoquinone Chemisorbed on Pci(111): Simulation of EC-STM Images and HREELS Spectra by Density Functional Theory [J] . AInald Javier, Youn-Geun Kim, Jack Hess Baricuatro Electrocatalysis . 2012,第3a4期

机译：化学吸附在Pci（111）上的苯醌醌的结构：通过密度泛函理论模拟EC-STM图像和HREELS光谱
2. Density functional theory simulations of B K and N K NEXAFS spectra of h-BN/transition metal(111) interfaces [J] . R Laskowski, Th Gallauner, P Blaha, Journal of Physics. Condensed Matter . 2009,第10期

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机译：用HREELs（高分辨率电子能量损失光谱法）和LEED（低能电子衍射谱）测定结构：pd（111）上化学吸附苯的分子结构

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

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