FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2001371719> ?p ?o ?g. }

• W2001371719 endingPage "19709" @default.
• W2001371719 startingPage "19702" @default.
• W2001371719 abstract "Glycerol decomposition on Pt(111) via dehydrogenation or C–C bond scission is examined with periodic density functional theory (DFT) calculations. The thermochemistry of dehydrogenation intermediates is first estimated using an empirical correlation scheme with parameters fit to selected DFT calculations; the resulting estimates for the more stable intermediates are refined with full DFT calculations. Brønsted–Evans–Polanyi (BEP) relationships for dehydrogenation and C–C bond scission reactions are developed and used to estimate the kinetics of elementary dehydrogenation and C–C bond scission steps in the reaction network. The combined thermochemical and kinetic analysis implies that glycerol dehydrogenation products at intermediate levels of dehydrogenation are the most thermochemically stable. Additionally, although C–C bond scission transition state energies are high for glycerol and for intermediates at early stages of dehydrogenation, these energies decrease as the intermediates are successively dehydrogenated, reaching a minimum after the removal of several hydrogen atoms from glycerol. At these levels of dehydrogenation, the C–C scission transition state energies become comparable to those of O–H or C–H scission. These results suggest that C–C bonds are only broken after glycerol has been significantly dehydrogenated and demonstrate that DFT-based analyses, combined with simple correlation schemes, can be effective for elucidating general features of complex biomassic reaction networks." @default.
• W2001371719 created "2016-06-24" @default.
• W2001371719 creator A5048826252 @default.
• W2001371719 creator A5062626839 @default.
• W2001371719 date "2011-09-21" @default.
• W2001371719 modified "2023-09-23" @default.
• W2001371719 title "Decomposition Pathways of Glycerol via C–H, O–H, and C–C Bond Scission on Pt(111): A Density Functional Theory Study" @default.
• W2001371719 cites W140822909 @default.
• W2001371719 cites W1523548497 @default.
• W2001371719 cites W1568831666 @default.
• W2001371719 cites W1970127494 @default.
• W2001371719 cites W1973634181 @default.
• W2001371719 cites W1979544533 @default.
• W2001371719 cites W1979769846 @default.
• W2001371719 cites W1983257619 @default.
• W2001371719 cites W1989330305 @default.
• W2001371719 cites W1990094194 @default.
• W2001371719 cites W1991717299 @default.
• W2001371719 cites W1993126279 @default.
• W2001371719 cites W1998866028 @default.
• W2001371719 cites W2004751437 @default.
• W2001371719 cites W2007395042 @default.
• W2001371719 cites W2022396171 @default.
• W2001371719 cites W2029301032 @default.
• W2001371719 cites W2031430816 @default.
• W2001371719 cites W2035908554 @default.
• W2001371719 cites W2035946110 @default.
• W2001371719 cites W2036113194 @default.
• W2001371719 cites W2037357608 @default.
• W2001371719 cites W2037564930 @default.
• W2001371719 cites W2039273515 @default.
• W2001371719 cites W2043350421 @default.
• W2001371719 cites W2045614154 @default.
• W2001371719 cites W2047816465 @default.
• W2001371719 cites W2047893430 @default.
• W2001371719 cites W2048732250 @default.
• W2001371719 cites W2051700384 @default.
• W2001371719 cites W2054781839 @default.
• W2001371719 cites W2059073950 @default.
• W2001371719 cites W2060327646 @default.
• W2001371719 cites W2064807075 @default.
• W2001371719 cites W2065251521 @default.
• W2001371719 cites W2068806695 @default.
• W2001371719 cites W2078861604 @default.
• W2001371719 cites W2079105963 @default.
• W2001371719 cites W2080776294 @default.
• W2001371719 cites W2081221463 @default.
• W2001371719 cites W2081442277 @default.
• W2001371719 cites W2083222334 @default.
• W2001371719 cites W2085228257 @default.
• W2001371719 cites W2085374864 @default.
• W2001371719 cites W2086310984 @default.
• W2001371719 cites W2087698390 @default.
• W2001371719 cites W2088747841 @default.
• W2001371719 cites W2092185353 @default.
• W2001371719 cites W2119433372 @default.
• W2001371719 cites W2123937325 @default.
• W2001371719 cites W2127437840 @default.
• W2001371719 cites W2139471708 @default.
• W2001371719 cites W2150892770 @default.
• W2001371719 cites W2150962987 @default.
• W2001371719 cites W2163195973 @default.
• W2001371719 cites W2169904128 @default.
• W2001371719 cites W2331579165 @default.
• W2001371719 cites W2464114109 @default.
• W2001371719 cites W3206606417 @default.
• W2001371719 doi "https://doi.org/10.1021/jp202923w" @default.
• W2001371719 hasPublicationYear "2011" @default.
• W2001371719 type Work @default.
• W2001371719 sameAs 2001371719 @default.
• W2001371719 citedByCount "148" @default.
• W2001371719 countsByYear W20013717192012 @default.
• W2001371719 countsByYear W20013717192013 @default.
• W2001371719 countsByYear W20013717192014 @default.
• W2001371719 countsByYear W20013717192015 @default.
• W2001371719 countsByYear W20013717192016 @default.
• W2001371719 countsByYear W20013717192017 @default.
• W2001371719 countsByYear W20013717192018 @default.
• W2001371719 countsByYear W20013717192019 @default.
• W2001371719 countsByYear W20013717192020 @default.
• W2001371719 countsByYear W20013717192021 @default.
• W2001371719 countsByYear W20013717192022 @default.
• W2001371719 countsByYear W20013717192023 @default.
• W2001371719 crossrefType "journal-article" @default.
• W2001371719 hasAuthorship W2001371719A5048826252 @default.
• W2001371719 hasAuthorship W2001371719A5062626839 @default.
• W2001371719 hasConcept C119889771 @default.
• W2001371719 hasConcept C124681953 @default.
• W2001371719 hasConcept C147597530 @default.
• W2001371719 hasConcept C147789679 @default.
• W2001371719 hasConcept C152365726 @default.
• W2001371719 hasConcept C161790260 @default.
• W2001371719 hasConcept C178790620 @default.
• W2001371719 hasConcept C185592680 @default.
• W2001371719 hasConcept C29563950 @default.
• W2001371719 hasConcept C3044715 @default.
• W2001371719 hasConcept C75473681 @default.
• W2001371719 hasConcept C89031862 @default.

• next