Matches in SemOpenAlex for { <https://semopenalex.org/work/W2339412368> ?p ?o ?g. }
- W2339412368 endingPage "209" @default.
- W2339412368 startingPage "202" @default.
- W2339412368 abstract "First principles, density functional theory (DFT) modelling of the oxygen reduction reaction (ORR) on noble metal (Pt, Au, Pd), Pt3M (M = Fe, Co, Ni, Cu) and Pd3M (M = Fe, Co, Ni, Cu) alloy surfaces, was carried out. Periodic models of close-packed (111) surfaces were constructed, their geometry was optimized and the most stable geometric surface configuration was identified. The correlation between the intermediate species binding energy and the favored reaction pathway from amongst 1e−, 2e−, and 4e− mechanisms were studied by calculating the binding energies of a 1/4 monolayer of O, O2, LiO, LiO2, Li2O2, and Li2O on various sites and orientations. The reaction free energies (ΔGrxn) were calculated and used to compute the catalytic activity of the surfaces using molecular kinetics theory. Plots of the catalytic activity vs. Oxygen binding energy (EBinding (O)) showed a typical “volcano” profile. The insights gained from this study can be used to guide the choice of cathode catalysts in LiO2 cells." @default.
- W2339412368 created "2016-06-24" @default.
- W2339412368 creator A5003014004 @default.
- W2339412368 creator A5022915231 @default.
- W2339412368 creator A5041397659 @default.
- W2339412368 creator A5075147623 @default.
- W2339412368 date "2016-07-01" @default.
- W2339412368 modified "2023-09-25" @default.
- W2339412368 title "Ab initio investigation of the oxygen reduction reaction activity on noble metal (Pt, Au, Pd), Pt3M (M = Fe, Co, Ni, Cu) and Pd3M (M = Fe, Co, Ni, Cu) alloy surfaces, for Li O2 cells" @default.
- W2339412368 cites W1963647273 @default.
- W2339412368 cites W1969468279 @default.
- W2339412368 cites W1972990693 @default.
- W2339412368 cites W1977590244 @default.
- W2339412368 cites W1982359921 @default.
- W2339412368 cites W1984060337 @default.
- W2339412368 cites W1991149034 @default.
- W2339412368 cites W1993360176 @default.
- W2339412368 cites W1995700532 @default.
- W2339412368 cites W1998596519 @default.
- W2339412368 cites W2018764639 @default.
- W2339412368 cites W2032932480 @default.
- W2339412368 cites W2034619601 @default.
- W2339412368 cites W2038026789 @default.
- W2339412368 cites W2041088325 @default.
- W2339412368 cites W2043738058 @default.
- W2339412368 cites W2045118690 @default.
- W2339412368 cites W2051310864 @default.
- W2339412368 cites W2057021051 @default.
- W2339412368 cites W2058416470 @default.
- W2339412368 cites W2062710357 @default.
- W2339412368 cites W2069988560 @default.
- W2339412368 cites W2072694114 @default.
- W2339412368 cites W2075274364 @default.
- W2339412368 cites W2082009562 @default.
- W2339412368 cites W2082290562 @default.
- W2339412368 cites W2082325203 @default.
- W2339412368 cites W2105214073 @default.
- W2339412368 cites W2124845074 @default.
- W2339412368 cites W2127577800 @default.
- W2339412368 cites W2135571158 @default.
- W2339412368 cites W2151207643 @default.
- W2339412368 cites W2167035995 @default.
- W2339412368 cites W2267670880 @default.
- W2339412368 cites W2313247439 @default.
- W2339412368 cites W2314142233 @default.
- W2339412368 cites W2317198419 @default.
- W2339412368 cites W2319774435 @default.
- W2339412368 cites W2328126563 @default.
- W2339412368 cites W2328563487 @default.
- W2339412368 cites W2331035475 @default.
- W2339412368 cites W2332231477 @default.
- W2339412368 doi "https://doi.org/10.1016/j.jpowsour.2016.04.054" @default.
- W2339412368 hasPublicationYear "2016" @default.
- W2339412368 type Work @default.
- W2339412368 sameAs 2339412368 @default.
- W2339412368 citedByCount "39" @default.
- W2339412368 countsByYear W23394123682016 @default.
- W2339412368 countsByYear W23394123682017 @default.
- W2339412368 countsByYear W23394123682018 @default.
- W2339412368 countsByYear W23394123682019 @default.
- W2339412368 countsByYear W23394123682020 @default.
- W2339412368 countsByYear W23394123682021 @default.
- W2339412368 countsByYear W23394123682022 @default.
- W2339412368 countsByYear W23394123682023 @default.
- W2339412368 crossrefType "journal-article" @default.
- W2339412368 hasAuthorship W2339412368A5003014004 @default.
- W2339412368 hasAuthorship W2339412368A5022915231 @default.
- W2339412368 hasAuthorship W2339412368A5041397659 @default.
- W2339412368 hasAuthorship W2339412368A5075147623 @default.
- W2339412368 hasBestOaLocation W23394123681 @default.
- W2339412368 hasConcept C106773901 @default.
- W2339412368 hasConcept C121332964 @default.
- W2339412368 hasConcept C147597530 @default.
- W2339412368 hasConcept C147789679 @default.
- W2339412368 hasConcept C152365726 @default.
- W2339412368 hasConcept C161790260 @default.
- W2339412368 hasConcept C17525397 @default.
- W2339412368 hasConcept C178790620 @default.
- W2339412368 hasConcept C179104552 @default.
- W2339412368 hasConcept C184779094 @default.
- W2339412368 hasConcept C185592680 @default.
- W2339412368 hasConcept C2775871042 @default.
- W2339412368 hasConcept C2780026712 @default.
- W2339412368 hasConcept C2781442258 @default.
- W2339412368 hasConcept C2994571290 @default.
- W2339412368 hasConcept C52859227 @default.
- W2339412368 hasConcept C540031477 @default.
- W2339412368 hasConcept C544153396 @default.
- W2339412368 hasConcept C55493867 @default.
- W2339412368 hasConcept C7070889 @default.
- W2339412368 hasConcept C93282013 @default.
- W2339412368 hasConceptScore W2339412368C106773901 @default.
- W2339412368 hasConceptScore W2339412368C121332964 @default.
- W2339412368 hasConceptScore W2339412368C147597530 @default.
- W2339412368 hasConceptScore W2339412368C147789679 @default.
- W2339412368 hasConceptScore W2339412368C152365726 @default.
- W2339412368 hasConceptScore W2339412368C161790260 @default.
- W2339412368 hasConceptScore W2339412368C17525397 @default.