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

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

SUBMITTER: Hu W 

PROVIDER: S-EPMC6017320 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature