FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2313348740> ?p ?o ?g. }

• W2313348740 endingPage "25367" @default.
• W2313348740 startingPage "25359" @default.
• W2313348740 abstract "The direct synthesis of H2O2 from H2 and O2 on Pd(111) and Au@Pd(111) surfaces is studied with periodic density functional theory calculations. Ten possible reactions and processes involved in the H2O2 synthesis steps are considered: For O2, (1) O2* + H* → OOH*, (2) O2* → 2O*, and (3) O2* → O2; for OOH, (4) OOH* + H* → H2O2*, (5) OOH* + H* → H2O* + O*, (6) OOH* + H* → 2OH*, (7) OOH* → O* + OH*, and (8) OOH* → OOH; for H2O2, (9) H2O2* → 2OH* and (10) H2O2* → H2O2, where the asterisks indicate these species to be surface species. All side reactions involve O–O bond dissociation. On the Pd(111) surface with H atoms coadsorbed, O2 dissociation is suppressed; OOH dissociation is more favorable than all OOH hydrogenation reactions; three OOH hydrogenation reactions have comparable activation barriers; the barrier for H2O2 dissociation is also comparable to that for H2O2 desorption. However, on the H atoms coadsorbed Au@Pd(111) surface, the main reactions for H2O2 production exceed all side reactions. The competition between the main reactions and the side reactions is actually the competition between the O–O bond and the O–M bond, where M is Pd in the case of the Pd(111) surface and Au in the case of the Au@Pd(111) surface. The O–Pd bond is usually stronger than the O–O bonds in the OOH intermediate and H2O2; however, the O–Au bond is weaker than the O–O bonds. Consequently, the final product H2O2 is easily produced and released from the Au@Pd(111) surface, and the side reactions involving O–O bond dissociation are suppressed. The role of the metal surface in the direct synthesis of H2O2 from H2 and O2 is to provide H atoms as the feedstock for the hydrogenation of O2." @default.
• W2313348740 created "2016-06-24" @default.
• W2313348740 creator A5008539128 @default.
• W2313348740 creator A5024539718 @default.
• W2313348740 creator A5033647472 @default.
• W2313348740 date "2011-12-07" @default.
• W2313348740 modified "2023-10-16" @default.
• W2313348740 title "Theoretical Revisit of the Direct Synthesis of H₂O₂ on Pd and Au@Pd Surfaces: A Comprehensive Mechanistic Study" @default.
• W2313348740 cites W1651825929 @default.
• W2313348740 cites W1963782131 @default.
• W2313348740 cites W1972243282 @default.
• W2313348740 cites W1975478375 @default.
• W2313348740 cites W1981368803 @default.
• W2313348740 cites W1985822500 @default.
• W2313348740 cites W1989685872 @default.
• W2313348740 cites W1991037743 @default.
• W2313348740 cites W1995503390 @default.
• W2313348740 cites W1995742015 @default.
• W2313348740 cites W2002294667 @default.
• W2313348740 cites W2003286887 @default.
• W2313348740 cites W2005178098 @default.
• W2313348740 cites W2014644174 @default.
• W2313348740 cites W2020005372 @default.
• W2313348740 cites W2027991439 @default.
• W2313348740 cites W2028896921 @default.
• W2313348740 cites W2033790566 @default.
• W2313348740 cites W2036221548 @default.
• W2313348740 cites W2047840662 @default.
• W2313348740 cites W2051208863 @default.
• W2313348740 cites W2057914810 @default.
• W2313348740 cites W2069463066 @default.
• W2313348740 cites W2070018276 @default.
• W2313348740 cites W2070557541 @default.
• W2313348740 cites W2074479040 @default.
• W2313348740 cites W2075227318 @default.
• W2313348740 cites W2087585288 @default.
• W2313348740 cites W2089157313 @default.
• W2313348740 cites W2091066958 @default.
• W2313348740 cites W2091071656 @default.
• W2313348740 cites W2099386502 @default.
• W2313348740 cites W2110534188 @default.
• W2313348740 cites W2110559943 @default.
• W2313348740 cites W2118159177 @default.
• W2313348740 cites W2159752439 @default.
• W2313348740 cites W2164052054 @default.
• W2313348740 cites W2170608319 @default.
• W2313348740 cites W2326595785 @default.
• W2313348740 cites W2950812752 @default.
• W2313348740 cites W2951838830 @default.
• W2313348740 cites W2988019223 @default.
• W2313348740 doi "https://doi.org/10.1021/jp208118e" @default.
• W2313348740 hasPublicationYear "2011" @default.
• W2313348740 type Work @default.
• W2313348740 sameAs 2313348740 @default.
• W2313348740 citedByCount "89" @default.
• W2313348740 countsByYear W23133487402012 @default.
• W2313348740 countsByYear W23133487402013 @default.
• W2313348740 countsByYear W23133487402014 @default.
• W2313348740 countsByYear W23133487402015 @default.
• W2313348740 countsByYear W23133487402016 @default.
• W2313348740 countsByYear W23133487402017 @default.
• W2313348740 countsByYear W23133487402018 @default.
• W2313348740 countsByYear W23133487402019 @default.
• W2313348740 countsByYear W23133487402020 @default.
• W2313348740 countsByYear W23133487402021 @default.
• W2313348740 countsByYear W23133487402022 @default.
• W2313348740 countsByYear W23133487402023 @default.
• W2313348740 crossrefType "journal-article" @default.
• W2313348740 hasAuthorship W2313348740A5008539128 @default.
• W2313348740 hasAuthorship W2313348740A5024539718 @default.
• W2313348740 hasAuthorship W2313348740A5033647472 @default.
• W2313348740 hasConcept C102931765 @default.
• W2313348740 hasConcept C147789679 @default.
• W2313348740 hasConcept C150394285 @default.
• W2313348740 hasConcept C155647269 @default.
• W2313348740 hasConcept C161790260 @default.
• W2313348740 hasConcept C162711632 @default.
• W2313348740 hasConcept C178790620 @default.
• W2313348740 hasConcept C185592680 @default.
• W2313348740 hasConcept C71240020 @default.
• W2313348740 hasConcept C75473681 @default.
• W2313348740 hasConceptScore W2313348740C102931765 @default.
• W2313348740 hasConceptScore W2313348740C147789679 @default.
• W2313348740 hasConceptScore W2313348740C150394285 @default.
• W2313348740 hasConceptScore W2313348740C155647269 @default.
• W2313348740 hasConceptScore W2313348740C161790260 @default.
• W2313348740 hasConceptScore W2313348740C162711632 @default.
• W2313348740 hasConceptScore W2313348740C178790620 @default.
• W2313348740 hasConceptScore W2313348740C185592680 @default.
• W2313348740 hasConceptScore W2313348740C71240020 @default.
• W2313348740 hasConceptScore W2313348740C75473681 @default.
• W2313348740 hasIssue "51" @default.
• W2313348740 hasLocation W23133487401 @default.
• W2313348740 hasOpenAccess W2313348740 @default.
• W2313348740 hasPrimaryLocation W23133487401 @default.
• W2313348740 hasRelatedWork W1504703996 @default.
• W2313348740 hasRelatedWork W1643920894 @default.
• W2313348740 hasRelatedWork W1981797164 @default.

• next