Matches in SemOpenAlex for { <https://semopenalex.org/work/W3093872652> ?p ?o ?g. }
- W3093872652 endingPage "12897" @default.
- W3093872652 startingPage "12888" @default.
- W3093872652 abstract "Dehydrogenation reactions are central for the production of functional molecules. Steam plays a pivotal role in ZnFe2O4-catalyzed 1-butene oxidative dehydrogenation (ODH). However, the essential effect of steam on this reaction is still unclear. Herein, we describe the structure–performance relationships of ZnFe2O4 in the presence/absence of steam by combined density functional theory and experimental studies. The catalytic performances of ZnFe2O4 under different reaction conditions were investigated. The ZnFe2O4(110) surface properties under reaction conditions and molecular reaction pathways were modeled. Free-energy profiles were calculated. We found that an oxygen-excess ZnFe2O4(110)–O termination, with an extra O atom bridging two Fe cations, is preferred under oxygen-rich conditions. However, both experimental and theoretical approaches indicate that this surface bicoordinated O is not stable at relatively high temperatures in the absence of steam, resulting in the reduction of surface Fe3+ cations to Fe2+ which are inactive in the 1-butene ODH reaction. It was found that steam interacts strongly with the ZnFe2O4(110)–O surface. Steam stabilizes the catalyst surface Fe3+ ions by converting bicoordinated O to more thermally stable hydroxyl groups. Surface hydroxyls are active sites for C–H bond cleavage in the 1-butene ODH reaction in the presence of steam. We propose that the role of steam elucidated here represents a general mode of steam influence in ODH reactions over oxide surfaces." @default.
- W3093872652 created "2020-10-29" @default.
- W3093872652 creator A5011433079 @default.
- W3093872652 creator A5025258970 @default.
- W3093872652 creator A5033422383 @default.
- W3093872652 creator A5040380726 @default.
- W3093872652 creator A5054440508 @default.
- W3093872652 creator A5063093801 @default.
- W3093872652 creator A5090307804 @default.
- W3093872652 date "2020-10-20" @default.
- W3093872652 modified "2023-09-26" @default.
- W3093872652 title "Stabilizing Oxidative Dehydrogenation Active Sites at High Temperature with Steam: ZnFe<sub>2</sub>O<sub>4</sub>-Catalyzed Oxidative Dehydrogenation of 1-Butene to 1,3-Butadiene" @default.
- W3093872652 cites W1051425275 @default.
- W3093872652 cites W1506612079 @default.
- W3093872652 cites W1551221476 @default.
- W3093872652 cites W1970127494 @default.
- W3093872652 cites W1976549854 @default.
- W3093872652 cites W1979544533 @default.
- W3093872652 cites W1981368803 @default.
- W3093872652 cites W1985455326 @default.
- W3093872652 cites W1997551594 @default.
- W3093872652 cites W2005234587 @default.
- W3093872652 cites W2006347935 @default.
- W3093872652 cites W2006539540 @default.
- W3093872652 cites W2007395042 @default.
- W3093872652 cites W2010493676 @default.
- W3093872652 cites W2016446590 @default.
- W3093872652 cites W2018639156 @default.
- W3093872652 cites W2019209684 @default.
- W3093872652 cites W2027781143 @default.
- W3093872652 cites W2031430816 @default.
- W3093872652 cites W2057896340 @default.
- W3093872652 cites W2066683734 @default.
- W3093872652 cites W2070484460 @default.
- W3093872652 cites W2071979985 @default.
- W3093872652 cites W2078246522 @default.
- W3093872652 cites W2078353661 @default.
- W3093872652 cites W2079105963 @default.
- W3093872652 cites W2083319852 @default.
- W3093872652 cites W2086338430 @default.
- W3093872652 cites W2086835615 @default.
- W3093872652 cites W2091461018 @default.
- W3093872652 cites W2116348776 @default.
- W3093872652 cites W2122427541 @default.
- W3093872652 cites W2148448337 @default.
- W3093872652 cites W2155005337 @default.
- W3093872652 cites W2312238910 @default.
- W3093872652 cites W2315428172 @default.
- W3093872652 cites W2318168481 @default.
- W3093872652 cites W2340523143 @default.
- W3093872652 cites W2340836121 @default.
- W3093872652 cites W2347071933 @default.
- W3093872652 cites W2418652451 @default.
- W3093872652 cites W2521832046 @default.
- W3093872652 cites W2571074971 @default.
- W3093872652 cites W2573423650 @default.
- W3093872652 cites W2609615123 @default.
- W3093872652 cites W2625365892 @default.
- W3093872652 cites W2792235917 @default.
- W3093872652 cites W2792470559 @default.
- W3093872652 cites W2810314123 @default.
- W3093872652 cites W2892361941 @default.
- W3093872652 cites W2897869830 @default.
- W3093872652 cites W2923067206 @default.
- W3093872652 cites W2949803109 @default.
- W3093872652 cites W2955388197 @default.
- W3093872652 cites W2986044238 @default.
- W3093872652 cites W942648017 @default.
- W3093872652 doi "https://doi.org/10.1021/acscatal.0c03405" @default.
- W3093872652 hasPublicationYear "2020" @default.
- W3093872652 type Work @default.
- W3093872652 sameAs 3093872652 @default.
- W3093872652 citedByCount "7" @default.
- W3093872652 countsByYear W30938726522021 @default.
- W3093872652 countsByYear W30938726522022 @default.
- W3093872652 countsByYear W30938726522023 @default.
- W3093872652 crossrefType "journal-article" @default.
- W3093872652 hasAuthorship W3093872652A5011433079 @default.
- W3093872652 hasAuthorship W3093872652A5025258970 @default.
- W3093872652 hasAuthorship W3093872652A5033422383 @default.
- W3093872652 hasAuthorship W3093872652A5040380726 @default.
- W3093872652 hasAuthorship W3093872652A5054440508 @default.
- W3093872652 hasAuthorship W3093872652A5063093801 @default.
- W3093872652 hasAuthorship W3093872652A5090307804 @default.
- W3093872652 hasBestOaLocation W30938726522 @default.
- W3093872652 hasConcept C119889771 @default.
- W3093872652 hasConcept C147597530 @default.
- W3093872652 hasConcept C152365726 @default.
- W3093872652 hasConcept C161790260 @default.
- W3093872652 hasConcept C175583648 @default.
- W3093872652 hasConcept C178790620 @default.
- W3093872652 hasConcept C179104552 @default.
- W3093872652 hasConcept C185592680 @default.
- W3093872652 hasConcept C202189072 @default.
- W3093872652 hasConcept C2776164856 @default.
- W3093872652 hasConcept C2777765387 @default.
- W3093872652 hasConcept C2778597550 @default.
- W3093872652 hasConcept C2779851234 @default.