FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4379378856> ?p ?o ?g. }

• W4379378856 endingPage "8236" @default.
• W4379378856 startingPage "8219" @default.
• W4379378856 abstract "Boron oxide-based catalysts have been shown to be both active and selective for driving the oxidative dehydrogenation of propane (ODHP) without the use of metal promoters. However, this reaction occurs at temperatures where boron oxide melts, challenging experimental identification of the molecular structures within the boron oxide phase under reaction conditions and thus hindering the understanding of its active sites and reaction mechanism(s). By combining density functional theory computations, ab initio molecular dynamics simulations, in situ Raman characterization, and microkinetic modeling, we propose that dimerized di-coordinated boron sites (>B–B<)─dynamically formed in liquid boron oxide─are the active species for O2 activation under reaction conditions. The resulting peroxy-like species (>B–O–O–B<) is then responsible for propane activation but is a moderate oxidant for ODHP and thus inert to propene. These peroxy-like structures rapidly activate propane, homolytically cleaving the >B–O–O–B< bond, producing a propyl radical and a >B–O• dangling bond. These > B–O• originate from the >B–O–O–B< sites as well as the liquid B2O3 structure itself and play a critical role in the abstraction of H atoms from propane and propyl. In fact, microkinetic modeling reveals that the formation of adsorbed C3H7* radicals is the main rate-controlling step due to the highly endergonic adsorption of propane into the system. Otherwise, the only activated processes were found to be the dehydration steps that lead to water formation, which exhibit an intriguing dependence on the concentration of surface hydroxyl species. These findings provide significant insights into the ODHP mechanisms on boron-based catalysts and emphasize the importance of understanding the liquid nature of the oxide to account for its catalytic activity." @default.
• W4379378856 created "2023-06-06" @default.
• W4379378856 creator A5015155509 @default.
• W4379378856 creator A5015886040 @default.
• W4379378856 creator A5045372639 @default.
• W4379378856 creator A5046284155 @default.
• W4379378856 creator A5047580035 @default.
• W4379378856 creator A5060754452 @default.
• W4379378856 creator A5069947980 @default.
• W4379378856 creator A5090314899 @default.
• W4379378856 date "2023-06-05" @default.
• W4379378856 modified "2023-10-16" @default.
• W4379378856 title "Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane" @default.
• W4379378856 cites W1606518052 @default.
• W4379378856 cites W1970779741 @default.
• W4379378856 cites W1977442312 @default.
• W4379378856 cites W1979769846 @default.
• W4379378856 cites W1981368803 @default.
• W4379378856 cites W1989060947 @default.
• W4379378856 cites W1991794210 @default.
• W4379378856 cites W1995752960 @default.
• W4379378856 cites W2000770615 @default.
• W4379378856 cites W2002418368 @default.
• W4379378856 cites W2005060157 @default.
• W4379378856 cites W2014166972 @default.
• W4379378856 cites W2017196167 @default.
• W4379378856 cites W2019008949 @default.
• W4379378856 cites W2019266755 @default.
• W4379378856 cites W2022085321 @default.
• W4379378856 cites W2025193815 @default.
• W4379378856 cites W2030937699 @default.
• W4379378856 cites W2033482807 @default.
• W4379378856 cites W2035561375 @default.
• W4379378856 cites W2039331138 @default.
• W4379378856 cites W2057980421 @default.
• W4379378856 cites W2068498747 @default.
• W4379378856 cites W2085376942 @default.
• W4379378856 cites W2092157292 @default.
• W4379378856 cites W2092235746 @default.
• W4379378856 cites W2093900668 @default.
• W4379378856 cites W2119607070 @default.
• W4379378856 cites W2134942849 @default.
• W4379378856 cites W2150687058 @default.
• W4379378856 cites W2239961259 @default.
• W4379378856 cites W2317498826 @default.
• W4379378856 cites W2322829967 @default.
• W4379378856 cites W2336458351 @default.
• W4379378856 cites W2557521583 @default.
• W4379378856 cites W2563232450 @default.
• W4379378856 cites W2570345994 @default.
• W4379378856 cites W2583796172 @default.
• W4379378856 cites W2593663142 @default.
• W4379378856 cites W2609812101 @default.
• W4379378856 cites W2611025047 @default.
• W4379378856 cites W2734331538 @default.
• W4379378856 cites W2754818923 @default.
• W4379378856 cites W2788158835 @default.
• W4379378856 cites W2801537849 @default.
• W4379378856 cites W2807665686 @default.
• W4379378856 cites W2810253251 @default.
• W4379378856 cites W2895411454 @default.
• W4379378856 cites W2903669021 @default.
• W4379378856 cites W2903674189 @default.
• W4379378856 cites W2904471718 @default.
• W4379378856 cites W2905027843 @default.
• W4379378856 cites W2921418542 @default.
• W4379378856 cites W2946961067 @default.
• W4379378856 cites W2947061306 @default.
• W4379378856 cites W2963646446 @default.
• W4379378856 cites W2986906506 @default.
• W4379378856 cites W2996588636 @default.
• W4379378856 cites W3003147780 @default.
• W4379378856 cites W3004535373 @default.
• W4379378856 cites W3015094356 @default.
• W4379378856 cites W3015726784 @default.
• W4379378856 cites W3036834045 @default.
• W4379378856 cites W3039377073 @default.
• W4379378856 cites W3043259703 @default.
• W4379378856 cites W3048799828 @default.
• W4379378856 cites W3092424318 @default.
• W4379378856 cites W3098740413 @default.
• W4379378856 cites W3100541053 @default.
• W4379378856 cites W3105567229 @default.
• W4379378856 cites W3106042047 @default.
• W4379378856 cites W3108803631 @default.
• W4379378856 cites W3110077186 @default.
• W4379378856 cites W3110152723 @default.
• W4379378856 cites W3116097865 @default.
• W4379378856 cites W3120254291 @default.
• W4379378856 cites W3133608572 @default.
• W4379378856 cites W3157570838 @default.
• W4379378856 cites W3175999618 @default.
• W4379378856 cites W3176372816 @default.
• W4379378856 cites W3179284346 @default.
• W4379378856 cites W3193435362 @default.
• W4379378856 cites W3206817636 @default.
• W4379378856 cites W3212150377 @default.
• W4379378856 cites W4220780403 @default.

• next