Defect Engineering in Composition and Valence Band Center of Y 2 (Y x Ru 1–x ) 2 O 7−δ Pyrochlore Electrocatalysts for Oxygen Evolution Reaction
- Award ID(s):
- 2055734
- PAR ID:
- 10522262
- Publisher / Repository:
- American Chemical Society
- Date Published:
- Journal Name:
- Journal of the American Chemical Society
- Volume:
- 146
- Issue:
- 27
- ISSN:
- 0002-7863
- Page Range / eLocation ID:
- 18524 to 18534
- Format(s):
- Medium: X
- Sponsoring Org:
- National Science Foundation
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Abstract A new ternary phase, TiIrB, was synthesized by arc-melting of the elements and characterized by powder X-ray diffraction. The compound crystallizes in the orthorhombic Ti 1+ x Rh 2− x + y Ir 3− y B 3 structure type, space group Pbam (no. 55) with the lattice parameters a = 8.655(2), b = 15.020(2), and c = 3.2271(4) Å. Density Functional Theory (DFT) calculations were carried out to understand the electronic structure, including a Bader charge analysis. The charge distribution of TiIrB in the Ti 1+ x Rh 2− x + y Ir 3− y B 3 -type phase has been evaluated for the first time, and the results indicate that more electron density is transferred to the boron atoms in the zigzag B 4 units than to isolated boron atoms.more » « less
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