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Journal Article

Modeling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys


Wan,  Hao
Theory, Fritz Haber Institute, Max Planck Society;

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Petersen, A. S., Jensen, K. D., Wan, H., Bagger, A., Chorkendorff, I., Stephens, I. E. L., et al. (2023). Modeling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys. ACS Catalysis, 13(4), 2735-2743. doi:10.1021/acscatal.2c04808.

Cite as: https://hdl.handle.net/21.11116/0000-000C-BEE9-8
Electrolyte effects play an important role in the activity of the oxygen reduction reaction (ORR) of Pt-based electrodes. Herein, we combine a computational model and rotating disk electrode measurements to investigate the effects from phosphate anion poisoning for the ORR on well-defined extended Pt surfaces. We construct a model including the poisoning effect from phosphate species on Pt(111) and Cu/Pt(111) based on density functional theory simulations. By varying the subsurface Cu content of the Cu/Pt(111) alloy, we tune the *OH binding energies on the surface by means of ligand effects, and as a result, we tune the ORR activity. We have investigated the effect of adsorbed phosphate species at low overpotentials when tuning *OH binding energies. Our results display a direct scaling relationship between adsorbed *OH and phosphate species. From the model, we observe how the three-fold binding sites of phosphate anions limit the packing of poisoning phosphate on the surface, thus allowing for *OH adsorption even when poisoned. Our work shows that, regardless of surface site blockage from phosphate, the trend in the catalytic oxygen reduction activity is predominantly governed by the *OH binding.