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Molecules 2018, 23(1), 126; doi:10.3390/molecules23010126

Monitoring Reaction Paths Using Vibrational Spectroscopies: The Case of the Dehydrogenation of Propane toward Propylene on Pd-Doped Cu(111) Surface

1
and
2,*
1
School of Chemistry and Materials Science, University of Science and Technology of China, iChEM (Collaborative Innovation Center of Chemistry for Energy Materials), Hefei 230026, China
2
Department of Physics and Institute of Theoretical Physics and Astrophysics, Xiamen University, Xiamen 361005, China
*
Author to whom correspondence should be addressed.
Received: 23 November 2017 / Revised: 4 January 2018 / Accepted: 5 January 2018 / Published: 10 January 2018
(This article belongs to the Special Issue Palladium Catalysts 2018)
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Abstract

Monitoring reaction paths is not only a fundamental scientific issue but also helps us to understand and optimize the catalytic process. Infrared (IR) and Raman spectroscopies are powerful tools for detecting particular molecules or intermediate products as a result of their ability to provide the molecular “finger-print”. However, theoretical modeling for the vibrational spectra of molecular adsorbates on metallic surfaces is a long-standing challenge, because accurate descriptions of the electronic structure for both the metallic substrates and adsorbates are required. In the present work, we applied a quasi-analytical IR and Raman simulation method to monitor the dehydrogenation of propane towards propylene on a Pd-doped Cu(111) surface in real-time. Different Pd ensembles were used to construct the single-atom catalyst (SAC). We found that the number of sublayer Pd atoms could only affect the intensity of the peak rather than the peak position on the vibrational spectra. However, with the dehydrogenation reaction proceeding, both IR and Raman spectra were changed greatly, which indicates that every reaction step can be distinguished from the point of view of vibrational spectroscopies. Additionally, we found that the catalytic process, which starts from different initial states, shows different spectral profiles. The present results suggest that the vibrational spectroscopies obtained by the high-precision simulations pave the way for identifying different catalytic reaction paths. View Full-Text
Keywords: surface catalysis; surface-enhanced Raman spectroscopy; infrared spectroscopy; propane dehydrogenation surface catalysis; surface-enhanced Raman spectroscopy; infrared spectroscopy; propane dehydrogenation
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This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

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Hu, W.; Cao, X. Monitoring Reaction Paths Using Vibrational Spectroscopies: The Case of the Dehydrogenation of Propane toward Propylene on Pd-Doped Cu(111) Surface. Molecules 2018, 23, 126.

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