1. A Combined DFT and Experimental Investigation of Pt-Wrapped CoNi Nanoparticles for the Oxygen Reduction Reaction
- Author
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Omar Solorza-Feria, E. Flores-Rojas, M.M. Tellez-Cruz, H. Rojas-Chávez, Patrizia Calaminici, J.G. Cabañas-Moreno, H. Cruz-Martínez, and J.L. Reyes-Rodríguez
- Subjects
Materials science ,Binding energy ,Nanoparticle ,02 engineering and technology ,010402 general chemistry ,021001 nanoscience & nanotechnology ,Electrochemistry ,01 natural sciences ,0104 chemical sciences ,Catalysis ,Adsorption ,Octahedron ,Oxygen reduction reaction ,Physical chemistry ,0210 nano-technology ,Bimetallic strip - Abstract
CoNi bimetallic nanoparticles wrapped with Pt were the subject of a theoretical study and experimental validation for the oxygen reduction reaction (ORR). The computational study was carried to evaluate the effect of the core composition of the Pt-wrapped CoNi nanoparticles toward the ORR. For this purpose, Pt44 and ConNi6−n-Pt38 (0≤n≤6) octahedral nanoparticles were employed as models and the O and OH binding energies were taken into account to describe the ORR electrocatalytic activity. The experimental validation of these type of nanoparticles was performed considering two compositions (Co30Ni70-20Pt/C and Co70Ni30-20Pt/C). The ConNi6−n-Pt38 (0≤n≤6) nanoparticles exhibit O and OH adsorption energies weaker than the pure Pt44 nanoparticles, suggesting, therefore, a higher electrocatalytic activity for the CoNi-Pt with respect to one of elemental Pt nanoparticles. The electrochemical results confirm the theoretical prediction, showing that the Co30Ni70-20Pt/C and Co70Ni30-20Pt/C electrocatalysts present higher specific activities, 400% and 300%, above that of Pt/C, respectively, as well as mass activities 50% higher than the commercial Pt/C, taken as reference.
- Published
- 2018
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