FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2010506875> ?p ?o ?g. }

• W2010506875 endingPage "10741" @default.
• W2010506875 startingPage "10734" @default.
• W2010506875 abstract "In this work, quantum chemical methods were used to study propane conversion reactions on zeolites; these reactions included protolytic cracking, primary hydrogen exchange, secondary hydrogen exchange, and dehydrogenation reactions. The reactants, products, and transition-state structures were optimized at the B3LYP/6-31G level and the energies were calculated with CBS-QB3, a complete basis set composite energy method. The computed activation barriers were 62.1 and 62.6 kcal/mol for protolytic cracking through two different transition states, 30.4 kcal/mol for primary hydrogen exchange, 29.8 kcal/mol for secondary hydrogen exchange, and 76.7 kcal/mol for dehydrogenation reactions. The effects of basis set for the geometry optimization and zeolite acidity on the reaction barriers were also investigated. Adding extra polarization and diffuse functions for the geometry optimization did not affect the activation barriers obtained with the composite energy method. The largest difference in calculated activation barriers is within 1 kcal/mol. Reaction activation barriers do change as zeolite acidity changes, however. Linear relationships were found between activation barriers and zeolite deprotonation energies. Analytical expressions for each reaction were proposed so that accurate activation barriers can be obtained when using different zeolites as catalysts, as long as the deprotonation energies are first acquired." @default.
• W2010506875 created "2016-06-24" @default.
• W2010506875 creator A5002233468 @default.
• W2010506875 creator A5006411143 @default.
• W2010506875 date "2005-11-04" @default.
• W2010506875 modified "2023-09-24" @default.
• W2010506875 title "Reactivity of Alkanes on Zeolites: A Computational Study of Propane Conversion Reactions" @default.
• W2010506875 cites W1966276273 @default.
• W2010506875 cites W1979850841 @default.
• W2010506875 cites W1980320930 @default.
• W2010506875 cites W1984902678 @default.
• W2010506875 cites W1991216118 @default.
• W2010506875 cites W1998295348 @default.
• W2010506875 cites W2010171970 @default.
• W2010506875 cites W2012021969 @default.
• W2010506875 cites W2014767176 @default.
• W2010506875 cites W2016480137 @default.
• W2010506875 cites W2017572700 @default.
• W2010506875 cites W2018071266 @default.
• W2010506875 cites W2018653504 @default.
• W2010506875 cites W2023271753 @default.
• W2010506875 cites W2024531343 @default.
• W2010506875 cites W2029803478 @default.
• W2010506875 cites W2032712879 @default.
• W2010506875 cites W2041861333 @default.
• W2010506875 cites W2055430165 @default.
• W2010506875 cites W2058895018 @default.
• W2010506875 cites W2061784518 @default.
• W2010506875 cites W2065397131 @default.
• W2010506875 cites W2067875764 @default.
• W2010506875 cites W2069113953 @default.
• W2010506875 cites W2070572609 @default.
• W2010506875 cites W2084237276 @default.
• W2010506875 cites W2085003263 @default.
• W2010506875 cites W2086056847 @default.
• W2010506875 cites W2086505034 @default.
• W2010506875 cites W2086622313 @default.
• W2010506875 cites W2094844442 @default.
• W2010506875 cites W2095894281 @default.
• W2010506875 cites W2107134502 @default.
• W2010506875 cites W2115323849 @default.
• W2010506875 cites W2120690305 @default.
• W2010506875 cites W2123774165 @default.
• W2010506875 cites W2125308054 @default.
• W2010506875 cites W2129579634 @default.
• W2010506875 cites W2131506784 @default.
• W2010506875 cites W2140039068 @default.
• W2010506875 cites W2143981217 @default.
• W2010506875 cites W2144083106 @default.
• W2010506875 cites W2166819015 @default.
• W2010506875 cites W2167077698 @default.
• W2010506875 cites W2952355609 @default.
• W2010506875 cites W4251970308 @default.
• W2010506875 cites W426252740 @default.
• W2010506875 doi "https://doi.org/10.1021/jp054605z" @default.
• W2010506875 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16863122" @default.
• W2010506875 hasPublicationYear "2005" @default.
• W2010506875 type Work @default.
• W2010506875 sameAs 2010506875 @default.
• W2010506875 citedByCount "43" @default.
• W2010506875 countsByYear W20105068752012 @default.
• W2010506875 countsByYear W20105068752013 @default.
• W2010506875 countsByYear W20105068752015 @default.
• W2010506875 countsByYear W20105068752016 @default.
• W2010506875 countsByYear W20105068752017 @default.
• W2010506875 countsByYear W20105068752018 @default.
• W2010506875 countsByYear W20105068752020 @default.
• W2010506875 countsByYear W20105068752021 @default.
• W2010506875 countsByYear W20105068752023 @default.
• W2010506875 crossrefType "journal-article" @default.
• W2010506875 hasAuthorship W2010506875A5002233468 @default.
• W2010506875 hasAuthorship W2010506875A5006411143 @default.
• W2010506875 hasConcept C118629725 @default.
• W2010506875 hasConcept C119889771 @default.
• W2010506875 hasConcept C142724271 @default.
• W2010506875 hasConcept C145148216 @default.
• W2010506875 hasConcept C147597530 @default.
• W2010506875 hasConcept C147789679 @default.
• W2010506875 hasConcept C152365726 @default.
• W2010506875 hasConcept C161790260 @default.
• W2010506875 hasConcept C178790620 @default.
• W2010506875 hasConcept C185592680 @default.
• W2010506875 hasConcept C204787440 @default.
• W2010506875 hasConcept C2776345496 @default.
• W2010506875 hasConcept C2776910235 @default.
• W2010506875 hasConcept C2778077586 @default.
• W2010506875 hasConcept C2778861962 @default.
• W2010506875 hasConcept C512968161 @default.
• W2010506875 hasConcept C65956243 @default.
• W2010506875 hasConcept C71924100 @default.
• W2010506875 hasConcept C89031862 @default.
• W2010506875 hasConcept C95121573 @default.
• W2010506875 hasConceptScore W2010506875C118629725 @default.
• W2010506875 hasConceptScore W2010506875C119889771 @default.
• W2010506875 hasConceptScore W2010506875C142724271 @default.
• W2010506875 hasConceptScore W2010506875C145148216 @default.
• W2010506875 hasConceptScore W2010506875C147597530 @default.
• W2010506875 hasConceptScore W2010506875C147789679 @default.

• next