DOI: https://doi.org/10.29363/nanoge.interect.2022.004
Publication date: 11th October 2022
One of the main obstacles in the implementation of hydrogen fuel cells (HFC) lies in the efficiency loss due to the overpotential of the oxygen reduction reaction (ORR). Nowadays, one of the best catalysts for cathodes in HFC are Pt-Co nanostructures [1], as confirmed by commercially available Fuell Cell Vehicles (FCV) (https://www.toyota-europe.com/download/cms/euen/Toyota%20Mirai%20FCV_Posters_LR_tcm-11-564265.pdf). The superior activity of these magnetic Pt-alloys, compared to metallic platinum, correlates with the milder chemisorption of the oxygenated intermediates on the surfaces of the alloy.
We present a study on magnetic Pt3Co(111) nanostructures conducted via spin-polarized DFT+U calculations (PBEsol). The study begins with a detailed structural screening of Pt3Co slab models with different atomic distributions. The outcome of this screening highlights that the most stable atomic arrangement is an ordered structure with a multilayer organization between the magnetic and the nonmagnetic components (the same trend is observed in magnetic Pt3Fe(111) and Pt3Ni(111)) [2,3]. The chemisorption enthalpy value of O* atoms on the most stable AFM (A-type) and FM nanolayers show weaker binding of the adsorbate compared to isostructural Pt(111) materials [3]. Chemical effects and magnetic effects are so analysed and quantified to understand the origin of this milder chemisorption values. From this analysis cooperative spin potentials, associated with open-shell orbital configurations such as Pt3Co(111), emerges as active actors in determining the chemisorption properties of magnetic catalysts [2,3]. Moreover, these cooperative spin potentials unequivocally lead to decreased enthalpies of adsorption for O* atoms [2,3].
Hence, a complete and realistic treatment of the structure−activity relationships in heterogeneous catalysis relies upon the correct evaluation of orbital magnetism: spin-dependent potentials are key factors to design optimal ORR catalysts.
C.B. would like to thank SpinCat project and European Union’s Horizon 2020 research and innovation program under Grant Agreement no. 964972.
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