FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2047089466> ?p ?o ?g. }

• W2047089466 endingPage "18906" @default.
• W2047089466 startingPage "18902" @default.
• W2047089466 abstract "The Gibbs free energies of key elementary steps for the electrocatalytic oxygen reduction reaction (ORR) are calculated with B3LYP type of density functional theory: O2 + M + H++ e- (0 eV) → HOO−M (ΔG1), HOO−M + M → HO−M + O−M (ΔG2), O2 + 2M + H+ + e- (0 eV) → O−M + HO−M (ΔG3), and HO−M + O−M + 3H+ + 3e- (0 eV) → 2H2O + 2M (ΔG4), where H+ is modeled as H3+O(H2O)3 and M stands for the adsorption site of a metal catalyst modeled by a single metal atom as well as by an M3 cluster. Taking Pt as a reference, ΔG4 is plotted against ΔG1 for 17 metals from groups V to XII. It is found that no single metal has both ΔG1 and ΔG4 more negative than Pt, although some of them have either more negative ΔG1 or more negative ΔG4. This enables us to explain thermodynamically why no other single metal catalyzes the ORR as effectively as Pt does. Moreover, a thermodynamic analysis reveals that the signs of ΔΔG (the difference between ΔG of other metals and ΔG of Pt) strongly correlate with the valence electronic structure of metals, i.e., ΔΔG1 < 0 and ΔΔG4 > 0 for metals M with vacant valence d orbitals, whereas ΔΔG1 > 0 and ΔΔG4 < 0 for metals M‘ with fully occupied valence d orbitals. Thus, a simple thermodynamic rule for the design of bimetallic catalysts for the ORR is proposed: couple a metal M (ΔΔG1 < 0) with a second metal M‘ (ΔΔG4 < 0) to form an alloy catalyst MM‘3. The rationale behind this selection is based on M being more efficient for the rate-determining step, i.e., for the formation of the adsorbed species M−OOH, while M‘ can enhance the reductions of O and OH in the last three electron-transfer steps." @default.
• W2047089466 created "2016-06-24" @default.
• W2047089466 creator A5026445123 @default.
• W2047089466 creator A5061002815 @default.
• W2047089466 date "2005-09-17" @default.
• W2047089466 modified "2023-09-30" @default.
• W2047089466 title "Design of Oxygen Reduction Bimetallic Catalysts: Ab-Initio-Derived Thermodynamic Guidelines" @default.
• W2047089466 cites W1680328791 @default.
• W2047089466 cites W1964368619 @default.
• W2047089466 cites W1972725254 @default.
• W2047089466 cites W1975355238 @default.
• W2047089466 cites W1991630775 @default.
• W2047089466 cites W1997216543 @default.
• W2047089466 cites W2015918457 @default.
• W2047089466 cites W2016355541 @default.
• W2047089466 cites W2028094250 @default.
• W2047089466 cites W2035401070 @default.
• W2047089466 cites W2041054155 @default.
• W2047089466 cites W2057466871 @default.
• W2047089466 cites W2061123193 @default.
• W2047089466 cites W2064353594 @default.
• W2047089466 cites W2069988560 @default.
• W2047089466 cites W2072873551 @default.
• W2047089466 cites W2076498583 @default.
• W2047089466 cites W2079142019 @default.
• W2047089466 cites W2093786005 @default.
• W2047089466 cites W2114298356 @default.
• W2047089466 cites W2142857872 @default.
• W2047089466 cites W2158344334 @default.
• W2047089466 cites W2167035995 @default.
• W2047089466 cites W2199940204 @default.
• W2047089466 cites W2524403985 @default.
• W2047089466 doi "https://doi.org/10.1021/jp0543779" @default.
• W2047089466 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/16853433" @default.
• W2047089466 hasPublicationYear "2005" @default.
• W2047089466 type Work @default.
• W2047089466 sameAs 2047089466 @default.
• W2047089466 citedByCount "162" @default.
• W2047089466 countsByYear W20470894662012 @default.
• W2047089466 countsByYear W20470894662013 @default.
• W2047089466 countsByYear W20470894662014 @default.
• W2047089466 countsByYear W20470894662015 @default.
• W2047089466 countsByYear W20470894662016 @default.
• W2047089466 countsByYear W20470894662017 @default.
• W2047089466 countsByYear W20470894662018 @default.
• W2047089466 countsByYear W20470894662019 @default.
• W2047089466 countsByYear W20470894662020 @default.
• W2047089466 countsByYear W20470894662021 @default.
• W2047089466 countsByYear W20470894662022 @default.
• W2047089466 countsByYear W20470894662023 @default.
• W2047089466 crossrefType "journal-article" @default.
• W2047089466 hasAuthorship W2047089466A5026445123 @default.
• W2047089466 hasAuthorship W2047089466A5061002815 @default.
• W2047089466 hasConcept C121332964 @default.
• W2047089466 hasConcept C147120987 @default.
• W2047089466 hasConcept C147597530 @default.
• W2047089466 hasConcept C147789679 @default.
• W2047089466 hasConcept C152365726 @default.
• W2047089466 hasConcept C161790260 @default.
• W2047089466 hasConcept C168900304 @default.
• W2047089466 hasConcept C178790620 @default.
• W2047089466 hasConcept C185592680 @default.
• W2047089466 hasConcept C189394030 @default.
• W2047089466 hasConcept C2781442258 @default.
• W2047089466 hasConcept C43411465 @default.
• W2047089466 hasConcept C544153396 @default.
• W2047089466 hasConcept C62520636 @default.
• W2047089466 hasConcept C8010536 @default.
• W2047089466 hasConceptScore W2047089466C121332964 @default.
• W2047089466 hasConceptScore W2047089466C147120987 @default.
• W2047089466 hasConceptScore W2047089466C147597530 @default.
• W2047089466 hasConceptScore W2047089466C147789679 @default.
• W2047089466 hasConceptScore W2047089466C152365726 @default.
• W2047089466 hasConceptScore W2047089466C161790260 @default.
• W2047089466 hasConceptScore W2047089466C168900304 @default.
• W2047089466 hasConceptScore W2047089466C178790620 @default.
• W2047089466 hasConceptScore W2047089466C185592680 @default.
• W2047089466 hasConceptScore W2047089466C189394030 @default.
• W2047089466 hasConceptScore W2047089466C2781442258 @default.
• W2047089466 hasConceptScore W2047089466C43411465 @default.
• W2047089466 hasConceptScore W2047089466C544153396 @default.
• W2047089466 hasConceptScore W2047089466C62520636 @default.
• W2047089466 hasConceptScore W2047089466C8010536 @default.
• W2047089466 hasIssue "40" @default.
• W2047089466 hasLocation W20470894661 @default.
• W2047089466 hasLocation W20470894662 @default.
• W2047089466 hasOpenAccess W2047089466 @default.
• W2047089466 hasPrimaryLocation W20470894661 @default.
• W2047089466 hasRelatedWork W166251163 @default.
• W2047089466 hasRelatedWork W1965830153 @default.
• W2047089466 hasRelatedWork W1994221177 @default.
• W2047089466 hasRelatedWork W2021965569 @default.
• W2047089466 hasRelatedWork W2070134625 @default.
• W2047089466 hasRelatedWork W2071309649 @default.
• W2047089466 hasRelatedWork W2076708569 @default.
• W2047089466 hasRelatedWork W2117011111 @default.
• W2047089466 hasRelatedWork W2386355370 @default.
• W2047089466 hasRelatedWork W2917267201 @default.

• next