Abstract
In this paper, based on a multiscale modelling framework, we focus on understanding the impact of CO adsorption on the intrinsic stability properties of PtxCoy nanoparticles under PEMFC anode operating conditions. First, CO adsorption effect on PtxCoy has been studied by using Monte Carlo (MC) simulation. Then, the MC results are coupled with an ab initio based kinetic model to simulate the effect of CO poisoning on the activity and durability of the PtxCoy nanoparticles as HOR catalysts. The results are compared with simulations carried out with pure Pt, where potential self-oscillatory behaviour is detected and experimentally confirmed. The PtxCoy HOR activity and stability reveals to be strongly dependent on the nanoparticle size and composition. For some nanoparticle sizes, simulations show that PtCo nanoparticles provide better CO tolerance than Pt3Co. CO adsorption on PtCo slows down Co dissolution in short-term operation. However, this effect is overcome by the increase of the anode potential due to CO adsorption. Thus, CO adsorption enhances Co dissolution in long-term operation. Due to this Co dissolution, the HOR activity of PtCo degrades faster than Pt3Co in long-term operation.
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