Matches in SemOpenAlex for { <https://semopenalex.org/work/W3082995767> ?p ?o ?g. }
Showing items 1 to 92 of
92
with 100 items per page.
- W3082995767 endingPage "8010" @default.
- W3082995767 startingPage "8005" @default.
- W3082995767 abstract "Among metal β-diketonates, nickel acetylacetonate (Ni(acac)2) has been widely employed as a precursor for many chemical structures, due to its catalytic properties. Here, we investigate, by means of density functional theory (DFT) calculations, the adsorption and dissociation of this complex: after an evaluation of the structural and electronic properties of Ni(acac)2, a comparison between different dissociation patterns reveals that the most favorable pattern for the complex adsorbed on iron is different from the one suggested by considering the strength of the bonds in the isolated complex and an attempt to generalize this dissociation model is made in this work. Moreover, the most favorable adsorption configurations turned out to be a long bridge positioning of the nickel atom along with an on top positioning of the oxygen atoms of Ni(acac)2, while a short bridge positioning is the most favorable for the central metallic unit alone." @default.
- W3082995767 created "2020-09-11" @default.
- W3082995767 creator A5041011628 @default.
- W3082995767 creator A5041579636 @default.
- W3082995767 creator A5064500027 @default.
- W3082995767 date "2020-09-03" @default.
- W3082995767 modified "2023-10-14" @default.
- W3082995767 title "Adsorption and Dissociation of Ni(acac)<sub>2</sub> on Iron by Ab Initio Calculations" @default.
- W3082995767 cites W1966065399 @default.
- W3082995767 cites W1981368803 @default.
- W3082995767 cites W1991317468 @default.
- W3082995767 cites W1995996436 @default.
- W3082995767 cites W2001418025 @default.
- W3082995767 cites W2015762944 @default.
- W3082995767 cites W2017209152 @default.
- W3082995767 cites W2028046413 @default.
- W3082995767 cites W2029378512 @default.
- W3082995767 cites W2032685744 @default.
- W3082995767 cites W2033984258 @default.
- W3082995767 cites W2048124279 @default.
- W3082995767 cites W2062943196 @default.
- W3082995767 cites W2066757313 @default.
- W3082995767 cites W2081777776 @default.
- W3082995767 cites W2083604916 @default.
- W3082995767 cites W2083632952 @default.
- W3082995767 cites W2088331368 @default.
- W3082995767 cites W2120145199 @default.
- W3082995767 cites W2121518554 @default.
- W3082995767 cites W2291792694 @default.
- W3082995767 cites W2778656901 @default.
- W3082995767 cites W2791426303 @default.
- W3082995767 cites W2902188736 @default.
- W3082995767 cites W2943912967 @default.
- W3082995767 cites W2963436644 @default.
- W3082995767 cites W3034128186 @default.
- W3082995767 cites W3101095095 @default.
- W3082995767 doi "https://doi.org/10.1021/acs.jpca.0c05040" @default.
- W3082995767 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8011918" @default.
- W3082995767 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32881495" @default.
- W3082995767 hasPublicationYear "2020" @default.
- W3082995767 type Work @default.
- W3082995767 sameAs 3082995767 @default.
- W3082995767 citedByCount "7" @default.
- W3082995767 countsByYear W30829957672021 @default.
- W3082995767 countsByYear W30829957672022 @default.
- W3082995767 countsByYear W30829957672023 @default.
- W3082995767 crossrefType "journal-article" @default.
- W3082995767 hasAuthorship W3082995767A5041011628 @default.
- W3082995767 hasAuthorship W3082995767A5041579636 @default.
- W3082995767 hasAuthorship W3082995767A5064500027 @default.
- W3082995767 hasBestOaLocation W30829957671 @default.
- W3082995767 hasConcept C102931765 @default.
- W3082995767 hasConcept C147597530 @default.
- W3082995767 hasConcept C147789679 @default.
- W3082995767 hasConcept C150394285 @default.
- W3082995767 hasConcept C178790620 @default.
- W3082995767 hasConcept C183971685 @default.
- W3082995767 hasConcept C185592680 @default.
- W3082995767 hasConcept C2781442258 @default.
- W3082995767 hasConcept C32909587 @default.
- W3082995767 hasConceptScore W3082995767C102931765 @default.
- W3082995767 hasConceptScore W3082995767C147597530 @default.
- W3082995767 hasConceptScore W3082995767C147789679 @default.
- W3082995767 hasConceptScore W3082995767C150394285 @default.
- W3082995767 hasConceptScore W3082995767C178790620 @default.
- W3082995767 hasConceptScore W3082995767C183971685 @default.
- W3082995767 hasConceptScore W3082995767C185592680 @default.
- W3082995767 hasConceptScore W3082995767C2781442258 @default.
- W3082995767 hasConceptScore W3082995767C32909587 @default.
- W3082995767 hasIssue "39" @default.
- W3082995767 hasLocation W30829957671 @default.
- W3082995767 hasLocation W30829957672 @default.
- W3082995767 hasLocation W30829957673 @default.
- W3082995767 hasOpenAccess W3082995767 @default.
- W3082995767 hasPrimaryLocation W30829957671 @default.
- W3082995767 hasRelatedWork W1970145690 @default.
- W3082995767 hasRelatedWork W2004113998 @default.
- W3082995767 hasRelatedWork W2032590923 @default.
- W3082995767 hasRelatedWork W2062735175 @default.
- W3082995767 hasRelatedWork W2152367652 @default.
- W3082995767 hasRelatedWork W2164280219 @default.
- W3082995767 hasRelatedWork W2351206131 @default.
- W3082995767 hasRelatedWork W2897975899 @default.
- W3082995767 hasRelatedWork W2042613698 @default.
- W3082995767 hasRelatedWork W2994828113 @default.
- W3082995767 hasVolume "124" @default.
- W3082995767 isParatext "false" @default.
- W3082995767 isRetracted "false" @default.
- W3082995767 magId "3082995767" @default.
- W3082995767 workType "article" @default.