Please use this identifier to cite or link to this item: http://nopr.niscair.res.in/handle/123456789/20420
Title: On the dehydrogenation of 1- and 2-propanols on Cu(111) surface: A UBI-QEP based approach
Authors: Gobal, F
Eftekhari, A
Issue Date: Oct-2004
Publisher: NISCAIR-CSIR, India
Abstract: The method of unity bond index-quadratic exponential potential (UBI-QEP) has been employed to investigate the energetics of routes to adsorption and decomposition of 1- and 2-propanols on Cu(111) plane. Both the clean and pre-adsorbed oxygen containing surfaces have been considered. A mechanism based on the formation or surface alkoxide groups which become more favored in the presence of adsorbed oxygen and further elimination of β-hydrogen to yield exclusively the corresponding aldehyde/ketone is confirmed on the basis of the energy criteria. The latter process is somewhat hindered in the presence or surface oxygen. The early adsorption of water and the lack of H/D scrambling as reported previously have been rationalized.
Page(s): 2049-2054
URI: http://hdl.handle.net/123456789/20420
ISSN: 0975-0975(Online); 0376-4710(Print)
Appears in Collections:IJC-A Vol.43A(10) [October 2004]

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