Single‐Atom Alloys for the Electrochemical Oxygen Reduction Reaction
| Autor: | Michail Stamatakis, Matthew T. Darby |
|---|---|
| Rok vydání: | 2021 |
| Předmět: |
ORR
Materials science Dopant Inorganic chemistry Articles fuel cells Overpotential Electrochemistry Electrocatalyst Article Atomic and Molecular Physics and Optics Catalysis Metal visual_art Single-atom alloy visual_art.visual_art_medium electrocatalysis Density functional theory Physical and Theoretical Chemistry Selectivity density functional theory |
| Zdroj: | Chemphyschem |
| ISSN: | 1439-7641 1439-4235 |
| DOI: | 10.1002/cphc.202000869 |
| Popis: | Single‐atom alloys (SAAs) consisting of isolated transition‐metal atoms doped in the surface of coinage metal hosts exhibit unique catalytic properties, harnessing the high activity of the dopant metals with the selectivity of the coinage metal hosts. Here we use density functional theory (DFT) to study SAAs comprised of Ni, Pd, Pt, Co and Rh doped into Ag and Au hosts, as candidate electrocatalysts for the oxygen reduction reaction (ORR) in proton‐exchange membrane (PEM) fuel‐cells. Our calculations reveal that the PdAu SAA exhibits a slightly lower theoretical overpotential, enhanced selectivity for 4‐e− ORR, and tolerance to CO‐poisoning compared to Pt(111). While the number of active sites of PdAu SAA is lower than that of Pt(111), the aforementioned desirable properties could bring the overall catalytic performance thereof close to that of Pt/C, indicating that the PdAu SAA could be a viable material for electrocatalytic ORR in PEM fuel‐cells. Single‐atom alloys (SAAs) comprise an exciting class of ultra‐dilute alloys, whereby the minority metal is atomically dispersed and exhibits unique catalytic properties. For electrocatalytic applications, the PdAu SAA is shown to exhibit a slightly lower theoretical overpotential, enhanced selectivity for 4‐e− oxygen reduction reaction, and CO‐poisoning tolerance compared to Pt(111). |
| Databáze: | OpenAIRE |
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