Matches in SemOpenAlex for { <https://semopenalex.org/work/W3095937503> ?p ?o ?g. }
- W3095937503 endingPage "121756" @default.
- W3095937503 startingPage "121756" @default.
- W3095937503 abstract "Many computational studies have been performed to examine the mechanism of methanol oxidation at various surfaces. In this work, the methanol decomposition mechanism on B11N11 and B14N14 nano-cages in gas and solvent phases by the DFT-D method has been performed. A complete evaluation of methanol decomposition was performed from five possible pathways, and kinetic and thermodynamic properties were investigated. Our calculations show that the initial scission of the O‒H bond in methanol decomposition, is the lowest energy barrier and the highest rate constant, and reaction proceeds via CH3OH → CH3O → CH2O → CHO→ CO. In general, Methanol oxidation is investigated on the B11N11 surface is more desirable. Remarkable differences in kinetic and thermodynamic result on methanol decomposition in B11N11 and B14N14 nano-cages indicate that the dehydrogenation of methanol might be structure-sensitive." @default.
- W3095937503 created "2020-11-09" @default.
- W3095937503 creator A5050782164 @default.
- W3095937503 creator A5058717137 @default.
- W3095937503 date "2021-02-01" @default.
- W3095937503 modified "2023-09-24" @default.
- W3095937503 title "Theoretical study of methanol activation catalyzed by B11N11 and B14N14 nano-cages" @default.
- W3095937503 cites W1803523698 @default.
- W3095937503 cites W1981912868 @default.
- W3095937503 cites W1987730936 @default.
- W3095937503 cites W1990673917 @default.
- W3095937503 cites W1996101707 @default.
- W3095937503 cites W1999741696 @default.
- W3095937503 cites W2009901571 @default.
- W3095937503 cites W2010851870 @default.
- W3095937503 cites W2020513850 @default.
- W3095937503 cites W2026763931 @default.
- W3095937503 cites W2032031209 @default.
- W3095937503 cites W2061056394 @default.
- W3095937503 cites W2067126321 @default.
- W3095937503 cites W2081221463 @default.
- W3095937503 cites W2083695835 @default.
- W3095937503 cites W2083788575 @default.
- W3095937503 cites W2090199421 @default.
- W3095937503 cites W2091587267 @default.
- W3095937503 cites W2093344585 @default.
- W3095937503 cites W2112850441 @default.
- W3095937503 cites W2116534567 @default.
- W3095937503 cites W2146278879 @default.
- W3095937503 cites W2156142652 @default.
- W3095937503 cites W2163483938 @default.
- W3095937503 cites W2169287167 @default.
- W3095937503 cites W2336786437 @default.
- W3095937503 cites W2511724566 @default.
- W3095937503 cites W2560702193 @default.
- W3095937503 cites W2605779832 @default.
- W3095937503 cites W2622528380 @default.
- W3095937503 cites W2933994441 @default.
- W3095937503 doi "https://doi.org/10.1016/j.susc.2020.121756" @default.
- W3095937503 hasPublicationYear "2021" @default.
- W3095937503 type Work @default.
- W3095937503 sameAs 3095937503 @default.
- W3095937503 citedByCount "2" @default.
- W3095937503 countsByYear W30959375032021 @default.
- W3095937503 countsByYear W30959375032022 @default.
- W3095937503 crossrefType "journal-article" @default.
- W3095937503 hasAuthorship W3095937503A5050782164 @default.
- W3095937503 hasAuthorship W3095937503A5058717137 @default.
- W3095937503 hasConcept C119889771 @default.
- W3095937503 hasConcept C121332964 @default.
- W3095937503 hasConcept C124681953 @default.
- W3095937503 hasConcept C127413603 @default.
- W3095937503 hasConcept C135889238 @default.
- W3095937503 hasConcept C147597530 @default.
- W3095937503 hasConcept C147789679 @default.
- W3095937503 hasConcept C148898269 @default.
- W3095937503 hasConcept C161790260 @default.
- W3095937503 hasConcept C178790620 @default.
- W3095937503 hasConcept C185592680 @default.
- W3095937503 hasConcept C2779607525 @default.
- W3095937503 hasConcept C2780357685 @default.
- W3095937503 hasConcept C2780471494 @default.
- W3095937503 hasConcept C3044715 @default.
- W3095937503 hasConcept C42360764 @default.
- W3095937503 hasConcept C62520636 @default.
- W3095937503 hasConcept C65024703 @default.
- W3095937503 hasConcept C93391505 @default.
- W3095937503 hasConcept C95121573 @default.
- W3095937503 hasConceptScore W3095937503C119889771 @default.
- W3095937503 hasConceptScore W3095937503C121332964 @default.
- W3095937503 hasConceptScore W3095937503C124681953 @default.
- W3095937503 hasConceptScore W3095937503C127413603 @default.
- W3095937503 hasConceptScore W3095937503C135889238 @default.
- W3095937503 hasConceptScore W3095937503C147597530 @default.
- W3095937503 hasConceptScore W3095937503C147789679 @default.
- W3095937503 hasConceptScore W3095937503C148898269 @default.
- W3095937503 hasConceptScore W3095937503C161790260 @default.
- W3095937503 hasConceptScore W3095937503C178790620 @default.
- W3095937503 hasConceptScore W3095937503C185592680 @default.
- W3095937503 hasConceptScore W3095937503C2779607525 @default.
- W3095937503 hasConceptScore W3095937503C2780357685 @default.
- W3095937503 hasConceptScore W3095937503C2780471494 @default.
- W3095937503 hasConceptScore W3095937503C3044715 @default.
- W3095937503 hasConceptScore W3095937503C42360764 @default.
- W3095937503 hasConceptScore W3095937503C62520636 @default.
- W3095937503 hasConceptScore W3095937503C65024703 @default.
- W3095937503 hasConceptScore W3095937503C93391505 @default.
- W3095937503 hasConceptScore W3095937503C95121573 @default.
- W3095937503 hasLocation W30959375031 @default.
- W3095937503 hasOpenAccess W3095937503 @default.
- W3095937503 hasPrimaryLocation W30959375031 @default.
- W3095937503 hasRelatedWork W1533496238 @default.
- W3095937503 hasRelatedWork W2004461584 @default.
- W3095937503 hasRelatedWork W2015321541 @default.
- W3095937503 hasRelatedWork W2032458115 @default.
- W3095937503 hasRelatedWork W2377233444 @default.
- W3095937503 hasRelatedWork W2378237986 @default.
- W3095937503 hasRelatedWork W2378380107 @default.