Matches in SemOpenAlex for { <https://semopenalex.org/work/W2017689917> ?p ?o ?g. }
- W2017689917 endingPage "21661" @default.
- W2017689917 startingPage "21651" @default.
- W2017689917 abstract "The ethylene epoxidation cycle in a H2O2/H2O-loaded Ti zeolite has been simulated by a Car−Parrinello approach. Results indicate a process where the zeolitic framework is the active oxygen mediator. The dissociative chemisorption of H2O2 leads, via a transient Ti−hydroperoxo species, to H2O and a Ti−peroxo zeolite intermediate. Transfer of active oxygen to ethylene follows, giving the epoxide and recovering the catalyst. A thorough theoretical characterization indicates that the active oxidizing species is an asymmetric η2-Ti−peroxo, absorbing in the visible range. The lability of the intermediate is found related to η2 ↔ η1 interconversions of the Ti−peroxo structure. The interconversions, triggered by water molecules, could account for the experimentally found reduced catalytic activity in aged TS-1 catalysts. The results provide a microscopic picture of the reactivity and dehydration/aging processes of the catalyst fully consistent with experiments and highlight the fundamental role of the Lewis acid character of Ti in the formation, reactivity, and degradation of the active oxidizing species." @default.
- W2017689917 created "2016-06-24" @default.
- W2017689917 creator A5005418025 @default.
- W2017689917 creator A5016832022 @default.
- W2017689917 creator A5077471258 @default.
- W2017689917 creator A5091006230 @default.
- W2017689917 date "2006-10-07" @default.
- W2017689917 modified "2023-10-18" @default.
- W2017689917 title "On the Role of Ti(IV) as a Lewis Acid in the Chemistry of Titanium Zeolites: Formation, Structure, Reactivity, and Aging of Ti−Peroxo Oxidizing Intermediates. A First Principles Study" @default.
- W2017689917 cites W1594287989 @default.
- W2017689917 cites W1678497315 @default.
- W2017689917 cites W1860602910 @default.
- W2017689917 cites W1966875377 @default.
- W2017689917 cites W1972288619 @default.
- W2017689917 cites W1973137718 @default.
- W2017689917 cites W1975563471 @default.
- W2017689917 cites W1976549202 @default.
- W2017689917 cites W1977390049 @default.
- W2017689917 cites W1986633855 @default.
- W2017689917 cites W1987307147 @default.
- W2017689917 cites W1989235197 @default.
- W2017689917 cites W1993322083 @default.
- W2017689917 cites W1993358642 @default.
- W2017689917 cites W1994202739 @default.
- W2017689917 cites W2004126755 @default.
- W2017689917 cites W2009655161 @default.
- W2017689917 cites W2014864210 @default.
- W2017689917 cites W2019129147 @default.
- W2017689917 cites W2019266755 @default.
- W2017689917 cites W2022561497 @default.
- W2017689917 cites W2023138802 @default.
- W2017689917 cites W2024519087 @default.
- W2017689917 cites W2024536262 @default.
- W2017689917 cites W2025653254 @default.
- W2017689917 cites W2026898117 @default.
- W2017689917 cites W2026907619 @default.
- W2017689917 cites W2028993370 @default.
- W2017689917 cites W2030687437 @default.
- W2017689917 cites W2041753261 @default.
- W2017689917 cites W2044499339 @default.
- W2017689917 cites W2045596260 @default.
- W2017689917 cites W2046001409 @default.
- W2017689917 cites W2051498516 @default.
- W2017689917 cites W2052637367 @default.
- W2017689917 cites W2055640329 @default.
- W2017689917 cites W2057067190 @default.
- W2017689917 cites W2058868124 @default.
- W2017689917 cites W2066772993 @default.
- W2017689917 cites W2067216480 @default.
- W2017689917 cites W2069197437 @default.
- W2017689917 cites W2069568853 @default.
- W2017689917 cites W2075721627 @default.
- W2017689917 cites W2076858582 @default.
- W2017689917 cites W2077309710 @default.
- W2017689917 cites W2081730536 @default.
- W2017689917 cites W2082529164 @default.
- W2017689917 cites W2082593293 @default.
- W2017689917 cites W2083248659 @default.
- W2017689917 cites W2086957099 @default.
- W2017689917 cites W2087820584 @default.
- W2017689917 cites W2092722352 @default.
- W2017689917 cites W2093021165 @default.
- W2017689917 cites W2106442422 @default.
- W2017689917 cites W2118432895 @default.
- W2017689917 cites W2124490483 @default.
- W2017689917 cites W2146451367 @default.
- W2017689917 cites W2155493673 @default.
- W2017689917 cites W2175395233 @default.
- W2017689917 cites W2230728100 @default.
- W2017689917 cites W2419086163 @default.
- W2017689917 cites W2436875432 @default.
- W2017689917 cites W2949132629 @default.
- W2017689917 cites W2950980354 @default.
- W2017689917 cites W30800722 @default.
- W2017689917 cites W4255919450 @default.
- W2017689917 cites W9211113 @default.
- W2017689917 cites W2024138055 @default.
- W2017689917 doi "https://doi.org/10.1021/jp065494m" @default.
- W2017689917 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/17064121" @default.
- W2017689917 hasPublicationYear "2006" @default.
- W2017689917 type Work @default.
- W2017689917 sameAs 2017689917 @default.
- W2017689917 citedByCount "47" @default.
- W2017689917 countsByYear W20176899172012 @default.
- W2017689917 countsByYear W20176899172013 @default.
- W2017689917 countsByYear W20176899172014 @default.
- W2017689917 countsByYear W20176899172015 @default.
- W2017689917 countsByYear W20176899172017 @default.
- W2017689917 countsByYear W20176899172018 @default.
- W2017689917 countsByYear W20176899172019 @default.
- W2017689917 countsByYear W20176899172020 @default.
- W2017689917 countsByYear W20176899172021 @default.
- W2017689917 countsByYear W20176899172022 @default.
- W2017689917 crossrefType "journal-article" @default.
- W2017689917 hasAuthorship W2017689917A5005418025 @default.
- W2017689917 hasAuthorship W2017689917A5016832022 @default.
- W2017689917 hasAuthorship W2017689917A5077471258 @default.
- W2017689917 hasAuthorship W2017689917A5091006230 @default.