Matches in SemOpenAlex for { <https://semopenalex.org/work/W2045494830> ?p ?o ?g. }
Showing items 1 to 88 of
88
with 100 items per page.
- W2045494830 endingPage "7" @default.
- W2045494830 startingPage "4" @default.
- W2045494830 abstract "Structural and electronic properties of the Pb/Ni(1 1 1) overlayer and the Ni2Pb/Ni(1 1 1) surface alloy have been investigated within a DFT-PBE approach in order to determine its reactivity towards adsorption of CO molecules. This work has been motivated by a photoemission study of CO adsorption on Pb/Ni(1 1 1) surface phases [V. Matolín et al., Phys. Rev. B 74 (2006) 075416] indicating that Pb adatoms inhibit CO adsorption in a purely geometrical way by site blocking at Ni(1 1 1), whereas surface alloying has a poisoning effect of the Ni–CO bond weakening. In general, our DFT computations confirm experimental findings for the Pb/Ni(1 1 1) overlayer, as the very high activation barrier of about 2 eV due to the presence of Pb adatoms makes the CO chemisorption virtually impossible. For the Ni2Pb/Ni(1 1 1) surface alloy, we show that CO can bind to Ni atoms in the on-top position, and this process occurs to be exothermic with the energy gain of 0.35 eV per CO molecule. Dramatic reduction of the computed adsorption energy with respect to the pure Ni(1 1 1) substrate is in apparent agreement with experiment. However, it follows from our simulations that the CO adsorption process is accompanied by a substantial rearrangement of Ni atoms within the Ni2Pb surface alloy layer. Taking into account the associated deformation energy in the overall energetic balance yields nearly the same interaction energy between the CO molecules and the Ni atoms for the alloyed and the pure Ni(1 1 1) substrate, so the Ni–CO bond appears not to be weakened. The experimentally observed suppression of CO adsorption upon the alloy formation can be explained by a notable increase of the activation barrier for CO chemisorption from about 0.1 eV for the pure Ni(1 1 1) to roughly 0.5 eV for the Ni2Pb/Ni(1 1 1) surface alloy, affecting the corresponding reaction rate." @default.
- W2045494830 created "2016-06-24" @default.
- W2045494830 creator A5010241983 @default.
- W2045494830 creator A5026276191 @default.
- W2045494830 creator A5050015204 @default.
- W2045494830 date "2013-02-01" @default.
- W2045494830 modified "2023-09-24" @default.
- W2045494830 title "CO adsorption on the Ni2Pb/Ni(111) surface alloy: A DFT study" @default.
- W2045494830 cites W1594110007 @default.
- W2045494830 cites W1970127494 @default.
- W2045494830 cites W1979544533 @default.
- W2045494830 cites W1981298873 @default.
- W2045494830 cites W1991149034 @default.
- W2045494830 cites W2007395042 @default.
- W2045494830 cites W2008160179 @default.
- W2045494830 cites W2019133110 @default.
- W2045494830 cites W2020561482 @default.
- W2045494830 cites W2073416479 @default.
- W2045494830 cites W2079105963 @default.
- W2045494830 cites W2083104375 @default.
- W2045494830 cites W2083222334 @default.
- W2045494830 cites W2103701918 @default.
- W2045494830 cites W2326863959 @default.
- W2045494830 cites W2745496019 @default.
- W2045494830 doi "https://doi.org/10.1016/j.apsusc.2012.04.068" @default.
- W2045494830 hasPublicationYear "2013" @default.
- W2045494830 type Work @default.
- W2045494830 sameAs 2045494830 @default.
- W2045494830 citedByCount "7" @default.
- W2045494830 countsByYear W20454948302016 @default.
- W2045494830 countsByYear W20454948302017 @default.
- W2045494830 countsByYear W20454948302018 @default.
- W2045494830 countsByYear W20454948302019 @default.
- W2045494830 crossrefType "journal-article" @default.
- W2045494830 hasAuthorship W2045494830A5010241983 @default.
- W2045494830 hasAuthorship W2045494830A5026276191 @default.
- W2045494830 hasAuthorship W2045494830A5050015204 @default.
- W2045494830 hasConcept C147597530 @default.
- W2045494830 hasConcept C147789679 @default.
- W2045494830 hasConcept C150394285 @default.
- W2045494830 hasConcept C152365726 @default.
- W2045494830 hasConcept C159467904 @default.
- W2045494830 hasConcept C178790620 @default.
- W2045494830 hasConcept C185592680 @default.
- W2045494830 hasConcept C191897082 @default.
- W2045494830 hasConcept C192562407 @default.
- W2045494830 hasConcept C2775913835 @default.
- W2045494830 hasConcept C2780026712 @default.
- W2045494830 hasConcept C32909587 @default.
- W2045494830 hasConcept C33790079 @default.
- W2045494830 hasConcept C544153396 @default.
- W2045494830 hasConcept C8010536 @default.
- W2045494830 hasConceptScore W2045494830C147597530 @default.
- W2045494830 hasConceptScore W2045494830C147789679 @default.
- W2045494830 hasConceptScore W2045494830C150394285 @default.
- W2045494830 hasConceptScore W2045494830C152365726 @default.
- W2045494830 hasConceptScore W2045494830C159467904 @default.
- W2045494830 hasConceptScore W2045494830C178790620 @default.
- W2045494830 hasConceptScore W2045494830C185592680 @default.
- W2045494830 hasConceptScore W2045494830C191897082 @default.
- W2045494830 hasConceptScore W2045494830C192562407 @default.
- W2045494830 hasConceptScore W2045494830C2775913835 @default.
- W2045494830 hasConceptScore W2045494830C2780026712 @default.
- W2045494830 hasConceptScore W2045494830C32909587 @default.
- W2045494830 hasConceptScore W2045494830C33790079 @default.
- W2045494830 hasConceptScore W2045494830C544153396 @default.
- W2045494830 hasConceptScore W2045494830C8010536 @default.
- W2045494830 hasFunder F4320323873 @default.
- W2045494830 hasLocation W20454948301 @default.
- W2045494830 hasOpenAccess W2045494830 @default.
- W2045494830 hasPrimaryLocation W20454948301 @default.
- W2045494830 hasRelatedWork W1971027276 @default.
- W2045494830 hasRelatedWork W2004890661 @default.
- W2045494830 hasRelatedWork W2029041425 @default.
- W2045494830 hasRelatedWork W2166545962 @default.
- W2045494830 hasRelatedWork W2351973615 @default.
- W2045494830 hasRelatedWork W2371493485 @default.
- W2045494830 hasRelatedWork W3092548534 @default.
- W2045494830 hasRelatedWork W3104552494 @default.
- W2045494830 hasRelatedWork W3160081720 @default.
- W2045494830 hasRelatedWork W4303968791 @default.
- W2045494830 hasVolume "267" @default.
- W2045494830 isParatext "false" @default.
- W2045494830 isRetracted "false" @default.
- W2045494830 magId "2045494830" @default.
- W2045494830 workType "article" @default.