Back to Search
Start Over
Exploring fuel cell cathode materials using ab initio high throughput calculations and validation using carbon supported Pt alloy catalysts
- Source :
- Physical chemistry chemical physics : PCCP. 22(10)
- Publication Year :
- 2020
-
Abstract
- 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.
- Subjects :
- 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
Subjects
Details
- ISSN :
- 14639084
- Volume :
- 22
- Issue :
- 10
- Database :
- OpenAIRE
- Journal :
- Physical chemistry chemical physics : PCCP
- Accession number :
- edsair.doi.dedup.....ac3ccf661598bd9557c076dc73b15ca1