FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4285491702> ?p ?o ?g. }

• W4285491702 endingPage "11948" @default.
• W4285491702 startingPage "11937" @default.
• W4285491702 abstract "We report a theoretical investigation of the activation and dehydrogenation of CH4 on a (CeO2)10 cluster based on density functional theory calculations combined with the unity bond index-quadratic exponential potential approach. As expected, we identified a physisorption interaction mechanism between the CH4 and (CeO2)10 systems. Along the dehydrogenation, the interaction CHn–(CeO2)10 occurs by chemisorption via the formation of C–O and H–O bonds. Due to adsorption effects, the oxidation state of Ce atoms changes from Ce4+ to Ce3+, which results in the elongation of the Ce–O bonds due to the larger radius of the Ce3+ species, and hence, it affects the formation of the CO and CH3OH species. Our combined approach showed that the first dehydrogenation step involves a transition-state formation induced by the molecular hybridization before the CH3 radical formation. Finally, our results indicate trends for new compound formation, once the energy barrier involved in the first step of dehydrogenation is overcome." @default.
• W4285491702 created "2022-07-15" @default.
• W4285491702 creator A5003194446 @default.
• W4285491702 creator A5009732165 @default.
• W4285491702 creator A5077065362 @default.
• W4285491702 creator A5088441163 @default.
• W4285491702 date "2022-07-15" @default.
• W4285491702 modified "2023-10-15" @default.
• W4285491702 title "Ab Initio Investigation of CH₄ Dehydrogenation on a (CeO₂)₁₀ Cluster" @default.
• W4285491702 cites W1970127494 @default.
• W4285491702 cites W1976414617 @default.
• W4285491702 cites W1979544533 @default.
• W4285491702 cites W1981368803 @default.
• W4285491702 cites W1986731219 @default.
• W4285491702 cites W1992614517 @default.
• W4285491702 cites W1993404233 @default.
• W4285491702 cites W2014416110 @default.
• W4285491702 cites W2024089572 @default.
• W4285491702 cites W2024972662 @default.
• W4285491702 cites W2027097263 @default.
• W4285491702 cites W2028046413 @default.
• W4285491702 cites W2039631218 @default.
• W4285491702 cites W2068670252 @default.
• W4285491702 cites W2068863120 @default.
• W4285491702 cites W2071117320 @default.
• W4285491702 cites W2071398008 @default.
• W4285491702 cites W2080862725 @default.
• W4285491702 cites W2083222334 @default.
• W4285491702 cites W2085093563 @default.
• W4285491702 cites W2086477425 @default.
• W4285491702 cites W2092157292 @default.
• W4285491702 cites W2092934313 @default.
• W4285491702 cites W2094977330 @default.
• W4285491702 cites W2104489082 @default.
• W4285491702 cites W2156006799 @default.
• W4285491702 cites W2161929247 @default.
• W4285491702 cites W2164365848 @default.
• W4285491702 cites W2168987628 @default.
• W4285491702 cites W2210006462 @default.
• W4285491702 cites W2230186756 @default.
• W4285491702 cites W2273782105 @default.
• W4285491702 cites W2315747896 @default.
• W4285491702 cites W2318450362 @default.
• W4285491702 cites W2325059911 @default.
• W4285491702 cites W2326615756 @default.
• W4285491702 cites W2418243575 @default.
• W4285491702 cites W2543648757 @default.
• W4285491702 cites W2606791047 @default.
• W4285491702 cites W2611158094 @default.
• W4285491702 cites W2620844933 @default.
• W4285491702 cites W2791554765 @default.
• W4285491702 cites W2794992988 @default.
• W4285491702 cites W2802937491 @default.
• W4285491702 cites W2810599708 @default.
• W4285491702 cites W2892433337 @default.
• W4285491702 cites W2894883309 @default.
• W4285491702 cites W2899987996 @default.
• W4285491702 cites W2922498731 @default.
• W4285491702 cites W2923673544 @default.
• W4285491702 cites W2934235686 @default.
• W4285491702 cites W2944472400 @default.
• W4285491702 cites W2994386980 @default.
• W4285491702 cites W3007541110 @default.
• W4285491702 cites W3010497475 @default.
• W4285491702 cites W3021896152 @default.
• W4285491702 cites W3023748241 @default.
• W4285491702 cites W3028375979 @default.
• W4285491702 cites W3038025793 @default.
• W4285491702 cites W3042381328 @default.
• W4285491702 cites W3043266390 @default.
• W4285491702 cites W3135184135 @default.
• W4285491702 cites W3172673896 @default.
• W4285491702 cites W3178631369 @default.
• W4285491702 cites W3204700056 @default.
• W4285491702 cites W3214133608 @default.
• W4285491702 cites W4210677212 @default.
• W4285491702 doi "https://doi.org/10.1021/acs.jpcc.2c02038" @default.
• W4285491702 hasPublicationYear "2022" @default.
• W4285491702 type Work @default.
• W4285491702 citedByCount "1" @default.
• W4285491702 countsByYear W42854917022023 @default.
• W4285491702 crossrefType "journal-article" @default.
• W4285491702 hasAuthorship W4285491702A5003194446 @default.
• W4285491702 hasAuthorship W4285491702A5009732165 @default.
• W4285491702 hasAuthorship W4285491702A5077065362 @default.
• W4285491702 hasAuthorship W4285491702A5088441163 @default.
• W4285491702 hasConcept C119889771 @default.
• W4285491702 hasConcept C147597530 @default.
• W4285491702 hasConcept C147789679 @default.
• W4285491702 hasConcept C150394285 @default.
• W4285491702 hasConcept C152365726 @default.
• W4285491702 hasConcept C159467904 @default.
• W4285491702 hasConcept C161790260 @default.
• W4285491702 hasConcept C164866538 @default.
• W4285491702 hasConcept C178790620 @default.
• W4285491702 hasConcept C183971685 @default.
• W4285491702 hasConcept C185592680 @default.
• W4285491702 hasConcept C192562407 @default.

• next