DFT studies on catalytic properties of isolated and carbon nanotube supported Pd9 cluster. Part II. Hydro-isomerization of butene isomers

Physical Chemistry Chemical Physics : PCCP
Vincenza D'AnnaGianfranco La Manna

Abstract

The processes involved in the butene hydro-isomerization, occurring on a small palladium cluster in the presence of dissociated hydrogen, have been investigated by means of DFT and DFT/MM approaches. This study has been performed both on an isolated (unsupported) Pd(9) cluster and on the same cluster when it is supported on a portion of a single-walled armchair(6,6) carbon nanotube. The study follows another investigation which has already been published concerning the adsorption, fragmentation and diffusion of hydrogen on the same metal cluster. The main aspects involved in the parallel reaction steps of the whole hydro-isomerization mechanisms are not strongly affected by the presence of the support, which does, however, modify the energetics involved, likely due to the presence of strong metal surface interaction (SMSI) effects. Noticeably, a common step corresponding to the diffusion of one hydrogen atom is present. This diffusion step creates a characteristic semihydrogenated surface species along the occurrence of all the reaction pathways. Hence, the semihydrogenated species is a kind of molecular node able to connect the transformation pathways of the different surface species involved in the hydro-isomerization process...Continue Reading

References

Apr 6, 2001·Physical Review Letters·M MoselerU Landman
Oct 26, 2002·Physical Review Letters·M MoselerU Landman
Aug 21, 2003·Journal of the American Chemical Society·Sarbajit Banerjee, Stanislaus S Wong
Jun 15, 2005·Angewandte Chemie·Miguel A Correa-DuarteLuis M Liz-Marzán
Jun 28, 2005·Journal of Hazardous Materials·Hsi-Hsien YangChi-Chwen Lin
Jul 28, 2005·Journal of the American Chemical Society·Thomas M DayJulie V Macpherson
Mar 16, 2006·Journal of the American Chemical Society·Shijun LiaoViola I Birss
May 12, 2009·Journal of Chemical Theory and Computation·Giampaolo BaroneDmitry Yu Murzin

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Citations

Sep 27, 2015·Journal of Colloid and Interface Science·Giuseppe CavallaroFilippo Parisi
Jun 30, 2015·Langmuir : the ACS Journal of Surfaces and Colloids·Giuseppe CavallaroFilippo Parisi
Sep 24, 2016·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Enxian YuanGuozhu Li
Oct 3, 2019·Chemical Reviews·Iann C Gerber, Philippe Serp

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