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Theoretical Studies on Ethylene Selectivity in the Oxidative Dehydrogenation Reaction on Undoped and Doped Nanostructured Carbon Catalysts
Author(s) -
Li Bo,
Su Dangsheng
Publication year - 2013
Publication title -
chemistry – an asian journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.18
H-Index - 106
eISSN - 1861-471X
pISSN - 1861-4728
DOI - 10.1002/asia.201300410
Subject(s) - dehydrogenation , selectivity , ethylene , catalysis , dissociation (chemistry) , doping , desorption , chemistry , oxidative phosphorylation , materials science , photochemistry , combinatorial chemistry , organic chemistry , adsorption , biochemistry , optoelectronics
That′s so dope : A high selectivity for ethylene in the oxidative dehydrogenation of ethane is very desirable. Based on DFT calculations, it is shown that nitrogen doping can effectively decrease the binding energy of ethylene molecules and increase the barrier to further dissociation, which will be beneficial for the desorption of ethylene and, hence, for improving the selectivity of nanostructured carbon catalysts.