Matches in SemOpenAlex for { <https://semopenalex.org/work/W2071984518> ?p ?o ?g. }
- W2071984518 endingPage "4347" @default.
- W2071984518 startingPage "4342" @default.
- W2071984518 abstract "The structures of six different extraframework aluminum (EFAL) species, possibly present in zeolites, were studied by density functional theory methods. A T6 cluster (T = Si, Al), with different Si/Al ratios, was used to simulate the real zeolite Y structure and the coordination of the chosen EFAL species (Al3+, Al(OH)2+, AlO+, Al(OH)2+, AlO(OH), and Al(OH)3). The monovalent cations prefer to attain bicoordination with the framework AlO4- moiety, while di- and trivalent cations usually achieve tetracoordination. One important result is that, in all cases, coordination occurs with the oxygen atoms nearest to the framework aluminum ones. A single water molecule addition to the optimized Al3+·T6 cluster produces a strongly exothermic reaction, leading to formation of a hydroxyaluminum cation and an acidic site on the zeolite. The addition of a second water molecule produces only minor energetic and structural changes." @default.
- W2071984518 created "2016-06-24" @default.
- W2071984518 creator A5039782869 @default.
- W2071984518 creator A5070129115 @default.
- W2071984518 creator A5071621270 @default.
- W2071984518 date "2003-04-12" @default.
- W2071984518 modified "2023-10-17" @default.
- W2071984518 title "A Density Functional Theory Based Approach to Extraframework Aluminum Species in Zeolites" @default.
- W2071984518 cites W1579748772 @default.
- W2071984518 cites W183201242 @default.
- W2071984518 cites W1964092277 @default.
- W2071984518 cites W1970148666 @default.
- W2071984518 cites W1977802744 @default.
- W2071984518 cites W1978707198 @default.
- W2071984518 cites W1988285558 @default.
- W2071984518 cites W1990941382 @default.
- W2071984518 cites W1993461592 @default.
- W2071984518 cites W1995705783 @default.
- W2071984518 cites W1997814545 @default.
- W2071984518 cites W2001114639 @default.
- W2071984518 cites W2011464234 @default.
- W2071984518 cites W2012525173 @default.
- W2071984518 cites W2018889630 @default.
- W2071984518 cites W2022385597 @default.
- W2071984518 cites W2023271753 @default.
- W2071984518 cites W2031486827 @default.
- W2071984518 cites W2032039863 @default.
- W2071984518 cites W2037302047 @default.
- W2071984518 cites W2043854882 @default.
- W2071984518 cites W2051819242 @default.
- W2071984518 cites W2059091628 @default.
- W2071984518 cites W2065034905 @default.
- W2071984518 cites W2065377405 @default.
- W2071984518 cites W2066253871 @default.
- W2071984518 cites W2067273059 @default.
- W2071984518 cites W2072593424 @default.
- W2071984518 cites W2076844087 @default.
- W2071984518 cites W2078768498 @default.
- W2071984518 cites W2080752805 @default.
- W2071984518 cites W2083357772 @default.
- W2071984518 cites W2083805633 @default.
- W2071984518 cites W2086957099 @default.
- W2071984518 cites W2104471342 @default.
- W2071984518 cites W2108318661 @default.
- W2071984518 doi "https://doi.org/10.1021/jp022331z" @default.
- W2071984518 hasPublicationYear "2003" @default.
- W2071984518 type Work @default.
- W2071984518 sameAs 2071984518 @default.
- W2071984518 citedByCount "98" @default.
- W2071984518 countsByYear W20719845182012 @default.
- W2071984518 countsByYear W20719845182013 @default.
- W2071984518 countsByYear W20719845182014 @default.
- W2071984518 countsByYear W20719845182015 @default.
- W2071984518 countsByYear W20719845182016 @default.
- W2071984518 countsByYear W20719845182017 @default.
- W2071984518 countsByYear W20719845182018 @default.
- W2071984518 countsByYear W20719845182019 @default.
- W2071984518 countsByYear W20719845182020 @default.
- W2071984518 countsByYear W20719845182021 @default.
- W2071984518 countsByYear W20719845182022 @default.
- W2071984518 countsByYear W20719845182023 @default.
- W2071984518 crossrefType "journal-article" @default.
- W2071984518 hasAuthorship W2071984518A5039782869 @default.
- W2071984518 hasAuthorship W2071984518A5070129115 @default.
- W2071984518 hasAuthorship W2071984518A5071621270 @default.
- W2071984518 hasConcept C147597530 @default.
- W2071984518 hasConcept C147789679 @default.
- W2071984518 hasConcept C152365726 @default.
- W2071984518 hasConcept C161790260 @default.
- W2071984518 hasConcept C164866538 @default.
- W2071984518 hasConcept C178790620 @default.
- W2071984518 hasConcept C179104552 @default.
- W2071984518 hasConcept C185592680 @default.
- W2071984518 hasConcept C199360897 @default.
- W2071984518 hasConcept C2776568683 @default.
- W2071984518 hasConcept C2778077586 @default.
- W2071984518 hasConcept C32909587 @default.
- W2071984518 hasConcept C41008148 @default.
- W2071984518 hasConcept C45119746 @default.
- W2071984518 hasConcept C513153333 @default.
- W2071984518 hasConcept C540031477 @default.
- W2071984518 hasConcept C71240020 @default.
- W2071984518 hasConcept C8010536 @default.
- W2071984518 hasConceptScore W2071984518C147597530 @default.
- W2071984518 hasConceptScore W2071984518C147789679 @default.
- W2071984518 hasConceptScore W2071984518C152365726 @default.
- W2071984518 hasConceptScore W2071984518C161790260 @default.
- W2071984518 hasConceptScore W2071984518C164866538 @default.
- W2071984518 hasConceptScore W2071984518C178790620 @default.
- W2071984518 hasConceptScore W2071984518C179104552 @default.
- W2071984518 hasConceptScore W2071984518C185592680 @default.
- W2071984518 hasConceptScore W2071984518C199360897 @default.
- W2071984518 hasConceptScore W2071984518C2776568683 @default.
- W2071984518 hasConceptScore W2071984518C2778077586 @default.
- W2071984518 hasConceptScore W2071984518C32909587 @default.
- W2071984518 hasConceptScore W2071984518C41008148 @default.
- W2071984518 hasConceptScore W2071984518C45119746 @default.
- W2071984518 hasConceptScore W2071984518C513153333 @default.