Matches in SemOpenAlex for { <https://semopenalex.org/work/W2085651635> ?p ?o ?g. }
- W2085651635 endingPage "451" @default.
- W2085651635 startingPage "438" @default.
- W2085651635 abstract "Abstract The unique ability of the vanadyl pyrophosphate (1 0 0) surface to activate n-butane and then selectively oxidise the hydrocarbon to maleic anhydride was investigated using modern quantum chemical methods. Bulk (VO)2P2O7, together with stoichiometric and phosphorus-enriched (1 0 0) surfaces, were analysed using periodic density functional theory calculations. Also simulated was surface ionic relaxation from bulk geometry, and surface hydration. Density of states (DOS) plots show that, whether stoichiometric or phosphorus-enriched, bulk terminated or relaxed, bare or hydrated, local covalent reactivity at the (1 0 0) surface is controlled by vanadium species. Terminal P–O oxygen species are the most nucleophilic surface oxygens, as indicated by their predominance of sub-vanadium high-lying valence band levels. A periodic treatment of (VO)2P2O7(1 0 0) hence gives results qualitatively identical to those obtained from earlier cluster calculations. Simulation of surface ionic relaxation shows that in-plane P–O–V oxygens may also be involved in rupture of substrate C–H bonds for mild oxidation, while surface hydration calculations indicate that dissociative chemisorption of water may play a key role in perpetuation of the selective oxidation cycle." @default.
- W2085651635 created "2016-06-24" @default.
- W2085651635 creator A5023741040 @default.
- W2085651635 creator A5027510844 @default.
- W2085651635 creator A5038339443 @default.
- W2085651635 creator A5066694569 @default.
- W2085651635 creator A5082285845 @default.
- W2085651635 date "2003-12-01" @default.
- W2085651635 modified "2023-09-26" @default.
- W2085651635 title "A DFT periodic study of the vanadyl pyrophosphate (100) surface" @default.
- W2085651635 cites W1964698058 @default.
- W2085651635 cites W1980462050 @default.
- W2085651635 cites W1981611793 @default.
- W2085651635 cites W1985694299 @default.
- W2085651635 cites W1988231095 @default.
- W2085651635 cites W1991864018 @default.
- W2085651635 cites W2007395042 @default.
- W2085651635 cites W2016010679 @default.
- W2085651635 cites W2018579866 @default.
- W2085651635 cites W2021578260 @default.
- W2085651635 cites W2035291692 @default.
- W2085651635 cites W2036113194 @default.
- W2085651635 cites W2037687368 @default.
- W2085651635 cites W2047719540 @default.
- W2085651635 cites W2051322326 @default.
- W2085651635 cites W2056595641 @default.
- W2085651635 cites W2056839934 @default.
- W2085651635 cites W2057384193 @default.
- W2085651635 cites W2060186248 @default.
- W2085651635 cites W2064273778 @default.
- W2085651635 cites W2067845018 @default.
- W2085651635 cites W2072268942 @default.
- W2085651635 cites W2073557203 @default.
- W2085651635 cites W2079105963 @default.
- W2085651635 cites W2083222334 @default.
- W2085651635 cites W2087416426 @default.
- W2085651635 cites W2087585288 @default.
- W2085651635 cites W2092618605 @default.
- W2085651635 cites W2093914988 @default.
- W2085651635 cites W2120435093 @default.
- W2085651635 cites W2126288898 @default.
- W2085651635 cites W2155916527 @default.
- W2085651635 cites W2488860672 @default.
- W2085651635 cites W2950264234 @default.
- W2085651635 cites W3206606417 @default.
- W2085651635 cites W4256038512 @default.
- W2085651635 doi "https://doi.org/10.1016/j.susc.2003.10.024" @default.
- W2085651635 hasPublicationYear "2003" @default.
- W2085651635 type Work @default.
- W2085651635 sameAs 2085651635 @default.
- W2085651635 citedByCount "10" @default.
- W2085651635 countsByYear W20856516352018 @default.
- W2085651635 countsByYear W20856516352021 @default.
- W2085651635 countsByYear W20856516352022 @default.
- W2085651635 crossrefType "journal-article" @default.
- W2085651635 hasAuthorship W2085651635A5023741040 @default.
- W2085651635 hasAuthorship W2085651635A5027510844 @default.
- W2085651635 hasAuthorship W2085651635A5038339443 @default.
- W2085651635 hasAuthorship W2085651635A5066694569 @default.
- W2085651635 hasAuthorship W2085651635A5082285845 @default.
- W2085651635 hasConcept C178790620 @default.
- W2085651635 hasConcept C179104552 @default.
- W2085651635 hasConcept C181199279 @default.
- W2085651635 hasConcept C185592680 @default.
- W2085651635 hasConcept C192562407 @default.
- W2085651635 hasConcept C2524010 @default.
- W2085651635 hasConcept C2776043855 @default.
- W2085651635 hasConcept C2776799497 @default.
- W2085651635 hasConcept C33923547 @default.
- W2085651635 hasConcept C8010536 @default.
- W2085651635 hasConceptScore W2085651635C178790620 @default.
- W2085651635 hasConceptScore W2085651635C179104552 @default.
- W2085651635 hasConceptScore W2085651635C181199279 @default.
- W2085651635 hasConceptScore W2085651635C185592680 @default.
- W2085651635 hasConceptScore W2085651635C192562407 @default.
- W2085651635 hasConceptScore W2085651635C2524010 @default.
- W2085651635 hasConceptScore W2085651635C2776043855 @default.
- W2085651635 hasConceptScore W2085651635C2776799497 @default.
- W2085651635 hasConceptScore W2085651635C33923547 @default.
- W2085651635 hasConceptScore W2085651635C8010536 @default.
- W2085651635 hasIssue "3" @default.
- W2085651635 hasLocation W20856516351 @default.
- W2085651635 hasOpenAccess W2085651635 @default.
- W2085651635 hasPrimaryLocation W20856516351 @default.
- W2085651635 hasRelatedWork W1565422319 @default.
- W2085651635 hasRelatedWork W2008106512 @default.
- W2085651635 hasRelatedWork W2036780379 @default.
- W2085651635 hasRelatedWork W2049506596 @default.
- W2085651635 hasRelatedWork W2067156675 @default.
- W2085651635 hasRelatedWork W2101858079 @default.
- W2085651635 hasRelatedWork W2150879831 @default.
- W2085651635 hasRelatedWork W2899084033 @default.
- W2085651635 hasRelatedWork W2951807683 @default.
- W2085651635 hasRelatedWork W182194624 @default.
- W2085651635 hasVolume "547" @default.
- W2085651635 isParatext "false" @default.
- W2085651635 isRetracted "false" @default.
- W2085651635 magId "2085651635" @default.