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

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

Content Provider	Springer Nature Link
Author	Javier, Alnald Kim, Youn Geun Baricuatro, Jack Hess Balbuena, Perla B. Soriaga, Manuel P.
Copyright Year	2012
Abstract	Earlier studies on the chemisorption of hydroquinone (H$_{2}$Q) on well-defined Pd(111) surfaces based on electrochemistry, high-resolution electron energy loss spectroscopy, and in situ scanning tunneling microscopy revealed that H$_{2}$Q 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 C$_{2}$ 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°.
Starting Page	353
Ending Page	359
Page Count	7
File Format	PDF
ISSN	18682529
Journal	Electrocatalysis
Volume Number	3
Issue Number	3-4
e-ISSN	18685994
Language	English
Publisher	Springer US
Publisher Date	2012-09-05
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	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 Electrochemistry Physical Chemistry Catalysis Energy Technology
Content Type	Text
Resource Type	Article
Subject	Electrochemistry

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