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- W3137552047 endingPage "26" @default.
- W3137552047 startingPage "13" @default.
- W3137552047 abstract "Oxygen reduction reaction (ORR) by Pt55 and core-shell M13@Pt42 (MCo or Ni) particles is explored theoretically. Rate-determining step (RDS) is the second OH formation in M13@Pt42 but the second H2O formation in Pt55. Activation energy of RDS decreases following the order Pt55 > Co13@Pt42 > Ni13@Pt42 and onset potential is larger in M13@Pt42 than in Pt55, showing M13@Pt42 is more active than Pt55. Lower energy d-valence band-top (φVB-top) of M13@Pt42 results in the higher activity of M13@Pt42 than that of Pt55, where φVB-top is the highest energy peak in d-valence band DOS. Thus, the φVB-top energy is important for ORR activity. The lower energy φVB-top of M13@Pt42 than that of Pt55 mainly arises from smaller exchange repulsion of Pt42 shell with M13 core than that with Pt13 core; smaller atomic size and d orbital size of Co and Ni than those of Pt are key factors." @default.
- W3137552047 created "2021-03-29" @default.
- W3137552047 creator A5003405142 @default.
- W3137552047 creator A5042892544 @default.
- W3137552047 creator A5087446171 @default.
- W3137552047 date "2021-05-01" @default.
- W3137552047 modified "2023-10-12" @default.
- W3137552047 title "Catalysis of core-shell nanoparticle M@Pt (M Co and Ni) for oxygen reduction reaction and its electronic structure in comparison to Pt nanoparticle" @default.
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