Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts
| Autor: | Sonia Garcia Lopez, Samuel A. French, Sarah C. Ball, Misbah Sarwar, David Thompsett, Jacob Gavartin, Arek Krzystala, Gerhard Goldbeck, Alex Martinez Bonastre |
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| Rok vydání: | 2020 |
| Předmět: |
Materials science
Alloy Membrane electrode assembly Ab initio General Physics and Astronomy chemistry.chemical_element 02 engineering and technology engineering.material 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences Cathode 0104 chemical sciences Catalysis law.invention Adsorption chemistry law engineering Physical chemistry Density functional theory Physical and Theoretical Chemistry 0210 nano-technology Carbon |
| Zdroj: | Physical chemistry chemical physics : PCCP. 22(10) |
| ISSN: | 1463-9084 |
| Popis: | We employ a combined density functional theory (DFT) and experimental approach to screen different elements (M) and Pt3M alloys (M = Sc, Y, V, Nb, Ta, Ti, Zr, Hf, Cr, Fe, Ru, Os, Co, Rh, Ir, Ni, Pd, Cu, Ag, Au and Al) for oxygen reduction reaction (ORR) activity and stability. The results of the calculations are validated using a series of carbon supported alloy nanoparticles measured within membrane electrode assembly (MEA) environments. We assess the reliability of descriptors such as surface d-band centre and O adsorption energy as computed from DFT calculations. We also assess the stability of the alloy surfaces under different adsorbate environments as encountered under ORR conditions. Our calculations predict that under an oxygen atmosphere segregation of M to the surface is likely to occur. The calculated segregation energies correlate reasonably well with the amount of base metal leached in the carbon-supported catalysts and good correlation of computed O adsorption energies with ORR activity is also shown. |
| Databáze: | OpenAIRE |
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