Matches in SemOpenAlex for { <https://semopenalex.org/work/W2805366602> ?p ?o ?g. }
- W2805366602 endingPage "581" @default.
- W2805366602 startingPage "568" @default.
- W2805366602 abstract "The chemical kinetics of ammonia borane (AB) in glyme solution is studied using quantum mechanics (QM) based calculations along with experimental results available in the literature. The primary objective of this study is to propose a detailed reaction mechanism that explains the formation of species observed during AB decomposition for temperatures ranging from 323 to 368 K. The quantum mechanics investigation uses transition state theory to identify the relevant reaction pathways. Intrinsic reaction coordinate calculations use the identified transition-state structure to link the reactants to the products. These calculations were performed using the Gaussian 09 program package, including the solvation model based on density (SMD) with acetonitrile as the solvent. Thermodynamic properties of species at equilibrium or at transition states were computed using the G4(MP2) compound method. Sensitivity analysis was performed using a species conservation model to identify reactions and species that play a critical role. This study confirms the previous experimental observation regarding the initiation of decomposition of AB in glyme. It also elucidates the role of DADB, ammonium borohydride salt ([BH4]−[NH4]+) and BH2NH2 in hydrogen release and intermediates formed during initial phase of AB decomposition. This work shows how QM calculations along with experimental results can contribute to our understanding of the complex chemical kinetics involved during AB dehydrogenation." @default.
- W2805366602 created "2018-06-13" @default.
- W2805366602 creator A5037364236 @default.
- W2805366602 creator A5074177086 @default.
- W2805366602 date "2018-06-06" @default.
- W2805366602 modified "2023-09-25" @default.
- W2805366602 title "Quantum mechanics investigation on initial decomposition of ammonia borane in glyme" @default.
- W2805366602 cites W1981099933 @default.
- W2805366602 cites W1982823230 @default.
- W2805366602 cites W1983086318 @default.
- W2805366602 cites W1991391992 @default.
- W2805366602 cites W1992173555 @default.
- W2805366602 cites W1993077801 @default.
- W2805366602 cites W1993327079 @default.
- W2805366602 cites W1995650276 @default.
- W2805366602 cites W1997400705 @default.
- W2805366602 cites W2000357321 @default.
- W2805366602 cites W2003235513 @default.
- W2805366602 cites W2006547129 @default.
- W2805366602 cites W2011019972 @default.
- W2805366602 cites W2013732462 @default.
- W2805366602 cites W2014432834 @default.
- W2805366602 cites W2016287959 @default.
- W2805366602 cites W2017670421 @default.
- W2805366602 cites W2023271753 @default.
- W2805366602 cites W2025590936 @default.
- W2805366602 cites W2026826676 @default.
- W2805366602 cites W2029961407 @default.
- W2805366602 cites W2034203770 @default.
- W2805366602 cites W2036157831 @default.
- W2805366602 cites W2036431015 @default.
- W2805366602 cites W2036784148 @default.
- W2805366602 cites W2036897583 @default.
- W2805366602 cites W2037223803 @default.
- W2805366602 cites W2039559098 @default.
- W2805366602 cites W2039827935 @default.
- W2805366602 cites W2042569746 @default.
- W2805366602 cites W2055193173 @default.
- W2805366602 cites W2058232774 @default.
- W2805366602 cites W2058848030 @default.
- W2805366602 cites W2060215179 @default.
- W2805366602 cites W2061718099 @default.
- W2805366602 cites W2062930697 @default.
- W2805366602 cites W2063639367 @default.
- W2805366602 cites W2069338721 @default.
- W2805366602 cites W2079133298 @default.
- W2805366602 cites W2079249553 @default.
- W2805366602 cites W2079621125 @default.
- W2805366602 cites W2080307177 @default.
- W2805366602 cites W2085157307 @default.
- W2805366602 cites W2085376942 @default.
- W2805366602 cites W2085570313 @default.
- W2805366602 cites W2086957099 @default.
- W2805366602 cites W2089119847 @default.
- W2805366602 cites W2090780090 @default.
- W2805366602 cites W2092006330 @default.
- W2805366602 cites W2097149095 @default.
- W2805366602 cites W2106619124 @default.
- W2805366602 cites W2112850441 @default.
- W2805366602 cites W2118343782 @default.
- W2805366602 cites W2118412542 @default.
- W2805366602 cites W2119337355 @default.
- W2805366602 cites W2138520791 @default.
- W2805366602 cites W2167383445 @default.
- W2805366602 cites W2171445884 @default.
- W2805366602 cites W2190534872 @default.
- W2805366602 cites W2206069239 @default.
- W2805366602 cites W2207680172 @default.
- W2805366602 cites W2275353806 @default.
- W2805366602 cites W2335407742 @default.
- W2805366602 doi "https://doi.org/10.1002/kin.21183" @default.
- W2805366602 hasPublicationYear "2018" @default.
- W2805366602 type Work @default.
- W2805366602 sameAs 2805366602 @default.
- W2805366602 citedByCount "4" @default.
- W2805366602 countsByYear W28053666022019 @default.
- W2805366602 countsByYear W28053666022021 @default.
- W2805366602 countsByYear W28053666022022 @default.
- W2805366602 crossrefType "journal-article" @default.
- W2805366602 hasAuthorship W2805366602A5037364236 @default.
- W2805366602 hasAuthorship W2805366602A5074177086 @default.
- W2805366602 hasBestOaLocation W28053666021 @default.
- W2805366602 hasConcept C119889771 @default.
- W2805366602 hasConcept C121332964 @default.
- W2805366602 hasConcept C124681953 @default.
- W2805366602 hasConcept C147597530 @default.
- W2805366602 hasConcept C147789679 @default.
- W2805366602 hasConcept C148898269 @default.
- W2805366602 hasConcept C161790260 @default.
- W2805366602 hasConcept C178790620 @default.
- W2805366602 hasConcept C185592680 @default.
- W2805366602 hasConcept C2778470625 @default.
- W2805366602 hasConcept C2781442258 @default.
- W2805366602 hasConcept C512968161 @default.
- W2805366602 hasConcept C57476982 @default.
- W2805366602 hasConcept C62520636 @default.
- W2805366602 hasConcept C68044625 @default.
- W2805366602 hasConcept C89031862 @default.