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

29 September 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

Electrolyte effects play an important role on 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. We have investigated the effect of adsorbed phosphate species at low overpotentials when tuning *OH binding energies. Our work shows that, regardless of the surface site blockage from phosphate, the trend in catalytic oxygen reduction activity is predominately governed by the *OH binding.

Keywords

Oxygen reduction reaction
Platinum
Near-surface alloys
Density functional theory
Anion adsorption

Supplementary materials

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Title
Modelling Anion Poisoning during Oxygen Reduction on Pt Near-Surface Alloys
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