Matches in SemOpenAlex for { <https://semopenalex.org/work/W4387046366> ?p ?o ?g. }
- W4387046366 endingPage "114396" @default.
- W4387046366 startingPage "114396" @default.
- W4387046366 abstract "Hybrid MOF-MXenes appear as an appealing system for electrocatalytic reactions. The combination of a MXene substrate with a metal-embedded organic 2D network prevents the metal sintering and provides the material with unique redox surface properties. In this work we characterize by periodic density functional theory the geometry, energetics, and electronic structure of a superstructure containing copper atoms, pyridine, and 1,3,5-tris(pyridyl)benzene molecules supported on a Ti2CO2 substrate. The adsorption of each individual adsorbate is energetically favorable, and their coadsorption stabilizes the overall system, with an electron transfer from the adsorbates to the support and a charge of ~+0.68 |e| for Cu. The (co)adsorption systems are found to be more reducible than the bare support, as observed in the work function values and the oxygen vacancy formation energy. Interestingly, the formation of oxygen vacancies close to the position of Cu is found to be the most energetically favorable, inducing the migration of the Cu atom to fill the vacancy and become negatively charged, ~-0.40 |e|. This effect may play an important role in electrocatalytic processes by (de)stabilizing intermediates adsorbed on Cu sites, as in the ORR reaction." @default.
- W4387046366 created "2023-09-27" @default.
- W4387046366 creator A5070451298 @default.
- W4387046366 creator A5071878704 @default.
- W4387046366 creator A5072755933 @default.
- W4387046366 date "2024-01-01" @default.
- W4387046366 modified "2023-10-18" @default.
- W4387046366 title "Ab initio characterization of hybrid MOF-MXenes surfaces: the case of Cu-pyridyl on Ti2CO2" @default.
- W4387046366 cites W1862454224 @default.
- W4387046366 cites W1970127494 @default.
- W4387046366 cites W1986731219 @default.
- W4387046366 cites W1993399250 @default.
- W4387046366 cites W1994653255 @default.
- W4387046366 cites W1998846287 @default.
- W4387046366 cites W2000500972 @default.
- W4387046366 cites W2007395042 @default.
- W4387046366 cites W2008897144 @default.
- W4387046366 cites W2036360172 @default.
- W4387046366 cites W2066666085 @default.
- W4387046366 cites W2083222334 @default.
- W4387046366 cites W2096747776 @default.
- W4387046366 cites W2290833265 @default.
- W4387046366 cites W2311281344 @default.
- W4387046366 cites W2592292222 @default.
- W4387046366 cites W2615389111 @default.
- W4387046366 cites W2616761316 @default.
- W4387046366 cites W2747485631 @default.
- W4387046366 cites W2769335504 @default.
- W4387046366 cites W2787533299 @default.
- W4387046366 cites W2883583473 @default.
- W4387046366 cites W2891500160 @default.
- W4387046366 cites W2906478140 @default.
- W4387046366 cites W2913723168 @default.
- W4387046366 cites W2915937825 @default.
- W4387046366 cites W2944294395 @default.
- W4387046366 cites W2946345374 @default.
- W4387046366 cites W2950633134 @default.
- W4387046366 cites W2954286745 @default.
- W4387046366 cites W2969729101 @default.
- W4387046366 cites W2979903350 @default.
- W4387046366 cites W2982425189 @default.
- W4387046366 cites W2983142983 @default.
- W4387046366 cites W3002619117 @default.
- W4387046366 cites W3023303682 @default.
- W4387046366 cites W3028931019 @default.
- W4387046366 cites W3038025793 @default.
- W4387046366 cites W3043427262 @default.
- W4387046366 cites W3046281537 @default.
- W4387046366 cites W3083356622 @default.
- W4387046366 cites W3096027022 @default.
- W4387046366 cites W3107303868 @default.
- W4387046366 cites W3124793696 @default.
- W4387046366 cites W3132007263 @default.
- W4387046366 cites W3167167802 @default.
- W4387046366 cites W3187180886 @default.
- W4387046366 cites W3193102968 @default.
- W4387046366 cites W3193768203 @default.
- W4387046366 cites W3196299963 @default.
- W4387046366 cites W3210159051 @default.
- W4387046366 cites W3212084119 @default.
- W4387046366 cites W4200488768 @default.
- W4387046366 cites W4226335750 @default.
- W4387046366 cites W4226505504 @default.
- W4387046366 cites W4281249793 @default.
- W4387046366 cites W4281650223 @default.
- W4387046366 cites W4282020381 @default.
- W4387046366 cites W4283018808 @default.
- W4387046366 cites W4283781702 @default.
- W4387046366 cites W4311930108 @default.
- W4387046366 cites W4322581193 @default.
- W4387046366 cites W4353095474 @default.
- W4387046366 cites W4378234634 @default.
- W4387046366 cites W4383738617 @default.
- W4387046366 doi "https://doi.org/10.1016/j.cattod.2023.114396" @default.
- W4387046366 hasPublicationYear "2024" @default.
- W4387046366 type Work @default.
- W4387046366 citedByCount "0" @default.
- W4387046366 crossrefType "journal-article" @default.
- W4387046366 hasAuthorship W4387046366A5070451298 @default.
- W4387046366 hasAuthorship W4387046366A5071878704 @default.
- W4387046366 hasAuthorship W4387046366A5072755933 @default.
- W4387046366 hasConcept C111368507 @default.
- W4387046366 hasConcept C114221277 @default.
- W4387046366 hasConcept C115235246 @default.
- W4387046366 hasConcept C127313418 @default.
- W4387046366 hasConcept C147597530 @default.
- W4387046366 hasConcept C147789679 @default.
- W4387046366 hasConcept C150394285 @default.
- W4387046366 hasConcept C152365726 @default.
- W4387046366 hasConcept C159467904 @default.
- W4387046366 hasConcept C161790260 @default.
- W4387046366 hasConcept C178790620 @default.
- W4387046366 hasConcept C179104552 @default.
- W4387046366 hasConcept C185592680 @default.
- W4387046366 hasConcept C192562407 @default.
- W4387046366 hasConcept C2776453213 @default.
- W4387046366 hasConcept C2777289219 @default.
- W4387046366 hasConcept C2781442258 @default.