First-principles investigation of Pd3Bi as a catalyst for the oxygen reduction reaction

A slab model was used to examine the geometric and electronic structure of Pd3Bi based on first principles density functional theory (DFT) calculations. The structural and electronic properties were determined for bulk and slab models. Atomic oxygen was adsorbed on all adsorption sites of (100) Pd3B...

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Bibliographic Details
Published in:International journal of hydrogen energy 2017-12, Vol.42 (51), p.30359-30363
Main Authors: Guerrero-Gutiérrez, Oscar X., Solorza-Feria, Omar, Balbuena, Perla B.
Format: Article
Language:English
Subjects:
Catalysis
DFT
ORR
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Summary:A slab model was used to examine the geometric and electronic structure of Pd3Bi based on first principles density functional theory (DFT) calculations. The structural and electronic properties were determined for bulk and slab models. Atomic oxygen was adsorbed on all adsorption sites of (100) Pd3Bi. The adsorption energy and the d-band center were used as descriptors of catalytic activity and were compared to those of Pt and Pd. The descriptors suggest that Pd3Bi would have a better catalytic activity towards the ORR than pure Pd. •The adsorption energy of oxygen on Pd3Bi was investigated.•The d-band center of Pd3Bi was investigated.•Descriptors of catalytic activity of Pd3Bi were used to compare its catalytic potential with Pt and Pd.
ISSN:0360-3199
1879-3487
DOI:10.1016/j.ijhydene.2017.08.154