Matches in SemOpenAlex for { <https://semopenalex.org/work/W2601278204> ?p ?o ?g. }
Showing items 1 to 81 of
81
with 100 items per page.
- W2601278204 abstract "Using an atom superposition and electron delocalization molecular orbital (ASED-MO) theory, the micro-mechanism of activation of CO adsorbed on Ni(l00) and of poisoning by submonolayer S atom is studied. CO is found to bond to the top site more strongly than on the fourfold site. When CO is adsorbed on the top site, it will get 0.72 e on its antibonding 2 p orbital, and its dissociation energy will reduce from 11.1 eV for free CO molecule to 2.15 eV. If CO is adsorbed on the fourfold site, the electrons on its 2 p orbital will be 1.22 e and dissociation energy 1.85 eV. It seems likely that CO adsorbed on fourfold site is more active. Our binding energy calculations have verified that one S atom adsorbed on Ni(l00) will inhibit 4 nearest top sites and 4 nearest fourfold sites from adsorbing CO molecule, but will not give any important affection on farther sites. These results support the idea that the dominant effect of adsorbed S atom is structural effect. These blockage effect by the adsorbed S atom, i.e. the reduction of the active sites, and some other factors, result in the poisoning of Ni sur-faces by submonolayer S atom." @default.
- W2601278204 created "2017-04-07" @default.
- W2601278204 creator A5019562043 @default.
- W2601278204 creator A5022409413 @default.
- W2601278204 date "1985-01-01" @default.
- W2601278204 modified "2023-09-23" @default.
- W2601278204 title "A ASED-MO STUDY OF THE MICRO MECHANISM OF ACTIVATION OF CO ADSORBED ON Ni(100)AND POISONING BY THE SUBMONOLAYER S ATOM" @default.
- W2601278204 doi "https://doi.org/10.7498/aps.34.1291" @default.
- W2601278204 hasPublicationYear "1985" @default.
- W2601278204 type Work @default.
- W2601278204 sameAs 2601278204 @default.
- W2601278204 citedByCount "4" @default.
- W2601278204 crossrefType "journal-article" @default.
- W2601278204 hasAuthorship W2601278204A5019562043 @default.
- W2601278204 hasAuthorship W2601278204A5022409413 @default.
- W2601278204 hasBestOaLocation W26012782041 @default.
- W2601278204 hasConcept C102931765 @default.
- W2601278204 hasConcept C121332964 @default.
- W2601278204 hasConcept C139358910 @default.
- W2601278204 hasConcept C147120987 @default.
- W2601278204 hasConcept C147597530 @default.
- W2601278204 hasConcept C147789679 @default.
- W2601278204 hasConcept C149635348 @default.
- W2601278204 hasConcept C150394285 @default.
- W2601278204 hasConcept C178790620 @default.
- W2601278204 hasConcept C184779094 @default.
- W2601278204 hasConcept C185592680 @default.
- W2601278204 hasConcept C189394030 @default.
- W2601278204 hasConcept C32909587 @default.
- W2601278204 hasConcept C41008148 @default.
- W2601278204 hasConcept C58312451 @default.
- W2601278204 hasConcept C62520636 @default.
- W2601278204 hasConcept C70050531 @default.
- W2601278204 hasConcept C8010536 @default.
- W2601278204 hasConcept C95269574 @default.
- W2601278204 hasConceptScore W2601278204C102931765 @default.
- W2601278204 hasConceptScore W2601278204C121332964 @default.
- W2601278204 hasConceptScore W2601278204C139358910 @default.
- W2601278204 hasConceptScore W2601278204C147120987 @default.
- W2601278204 hasConceptScore W2601278204C147597530 @default.
- W2601278204 hasConceptScore W2601278204C147789679 @default.
- W2601278204 hasConceptScore W2601278204C149635348 @default.
- W2601278204 hasConceptScore W2601278204C150394285 @default.
- W2601278204 hasConceptScore W2601278204C178790620 @default.
- W2601278204 hasConceptScore W2601278204C184779094 @default.
- W2601278204 hasConceptScore W2601278204C185592680 @default.
- W2601278204 hasConceptScore W2601278204C189394030 @default.
- W2601278204 hasConceptScore W2601278204C32909587 @default.
- W2601278204 hasConceptScore W2601278204C41008148 @default.
- W2601278204 hasConceptScore W2601278204C58312451 @default.
- W2601278204 hasConceptScore W2601278204C62520636 @default.
- W2601278204 hasConceptScore W2601278204C70050531 @default.
- W2601278204 hasConceptScore W2601278204C8010536 @default.
- W2601278204 hasConceptScore W2601278204C95269574 @default.
- W2601278204 hasLocation W26012782041 @default.
- W2601278204 hasOpenAccess W2601278204 @default.
- W2601278204 hasPrimaryLocation W26012782041 @default.
- W2601278204 hasRelatedWork W1972790340 @default.
- W2601278204 hasRelatedWork W1978923567 @default.
- W2601278204 hasRelatedWork W1987388241 @default.
- W2601278204 hasRelatedWork W1994010108 @default.
- W2601278204 hasRelatedWork W1995149328 @default.
- W2601278204 hasRelatedWork W1999368089 @default.
- W2601278204 hasRelatedWork W2009817933 @default.
- W2601278204 hasRelatedWork W2027628904 @default.
- W2601278204 hasRelatedWork W2065442989 @default.
- W2601278204 hasRelatedWork W2073958470 @default.
- W2601278204 hasRelatedWork W2080919206 @default.
- W2601278204 hasRelatedWork W2314634280 @default.
- W2601278204 hasRelatedWork W2416017817 @default.
- W2601278204 hasRelatedWork W2624832978 @default.
- W2601278204 hasRelatedWork W2779917412 @default.
- W2601278204 hasRelatedWork W3011194621 @default.
- W2601278204 hasRelatedWork W3086011637 @default.
- W2601278204 hasRelatedWork W830904601 @default.
- W2601278204 hasRelatedWork W949470479 @default.
- W2601278204 hasRelatedWork W992373810 @default.
- W2601278204 isParatext "false" @default.
- W2601278204 isRetracted "false" @default.
- W2601278204 magId "2601278204" @default.
- W2601278204 workType "article" @default.