2012
DOI: 10.1007/s00894-012-1371-x
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Selective oxidation of propylamine on oxygen-covered Au(111): a DFT study

Abstract: The reaction mechanism for selective oxidation of propylamine on oxygen-covered gold has been studied by the density functional theory (DFT) and generalized gradient approximation (GGA) with slab model. Our calculation results indicated that the adsorption energy of propylamine decreases with the increasing oxygen coverage, that is -0.38, -0.20 and -0.10 eV on clean, 2/9 monolayer (ML) and 2/3 monolayer (ML) oxygen, respectively. The adsorption energies of the intermediates also have the trend of the gradual l… Show more

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Cited by 4 publications
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“…55 and 58) and CH 3 (CH 2 ) 2 NH 2 (ref. 59) in previous studies. Finally, our mechanistic result further suggests that pre-treating other electronegative adspecies, such as sulfur, nitrogen, halogens or carbon monoxide, on coinage metals can dramatically improve their catalytic activity from oxidation to dehydrogenation reactions and the enhanced activity will be the highest, higher than any pure TM catalysts.…”
Section: Discussionmentioning
confidence: 63%
“…55 and 58) and CH 3 (CH 2 ) 2 NH 2 (ref. 59) in previous studies. Finally, our mechanistic result further suggests that pre-treating other electronegative adspecies, such as sulfur, nitrogen, halogens or carbon monoxide, on coinage metals can dramatically improve their catalytic activity from oxidation to dehydrogenation reactions and the enhanced activity will be the highest, higher than any pure TM catalysts.…”
Section: Discussionmentioning
confidence: 63%