Article (Scientific journals)
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)
Liu, Wei; Savara, Aditya; Ren, Xinguo et al.
2012In Journal of Physical Chemistry Letters, 3 (5), p. 582-586
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Abstract :
[en] Adsorbate geometry and reaction dynamics play essential roles in catalytic processes at surfaces. Here we present a theoretical and experimental study for a model functional organic/metal interface: isophorone (C9H14O) adsorbed on the Pd(111) surface. Density functional theory calculations with the Perdew-Burke-Ernzerhoff (PBE) functional including van der Waals (vdW) interactions, in combination with infrared spectroscopy and temperature-programmed desorption (TPD) experiments reveal the reaction pathway between the weakly chemisorbed reactant (C9H14O) and the strongly chemisorbed product (C9H10O), which occurs by the cleavage of four C-H bonds below 250 K. Analysis of the TPD spectrum is consistent with the relatively small magnitude of the activation barrier derived from PBE+vdW calculations, demonstrating the feasibility of low-temperature dehydrogenation.
Disciplines :
Chemistry
Author, co-author :
Liu, Wei;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Savara, Aditya;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Ren, Xinguo;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Ludwig, Wiebke;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Dostert, Karl-Heinz;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Schauermann, Swetlana;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Tkatchenko, Alexandre ;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Freund, Hans-Joachim;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
Scheffler, Matthias;  Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, D-14195, Berlin, Germany
External co-authors :
yes
Language :
English
Title :
Toward Low-Temperature Dehydrogenation Catalysis: Isophorone Adsorbed on Pd(111)
Publication date :
2012
Journal title :
Journal of Physical Chemistry Letters
ISSN :
1948-7185
Publisher :
American Chemical Society, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, Unknown/unspecified
Volume :
3
Issue :
5
Pages :
582-586
Peer reviewed :
Peer Reviewed verified by ORBi
Commentary :
Article
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