Investigation of PFAS catalytic degradation in nanoreactors using reaction kinetics and CFD modelling

Pollution is one of the biggest challenges that humanity is currently facing. While the anthropogenic influence on the climate change is now well established and well understood, the environmental threat caused by pollutants release is often overlooked in the public debate. Recently however, a broad interest has sparked internationally for the PFAS crisis currently ongoing. PFAS is a class of molecules composed of carbon, fluorine and other functional groups that have been used in many application fields thanks to their outstanding overall stability and water- and oil-repellency properties. These same properties make them extremely resistant to degradation, hence their surname of “forever chemicals”. In addition, several of these fully artificially produced chemicals are currently scrutinized for their toxicity, with the first members of this family having been recently proven to be carcinogenic even at extremely low (ppb) concentration levels. Because of their ubiquitous presence in consumer goods, drinking water, landfills, and their biomagnification in the food chain, stringent regulations are being adopted in Europe and internationally. However, efficient strategies for a global scale depollution are still unmet.

Among the most promising strategies to tackle PFAS pollution, electrocatalytic abatement is especially appealing because it enables the use of renewable and can lead to full mineralization of PFAS. Porous electrode membrane have recently emerged as a powerful alternative to the traditional planar, expensive boron-doped-diamond electrode that are currently being used. However, the electrode design typically rely on non-optimal catalyst material and geometry, leading to poor energy efficiency (<<1%) due to the competing oxygen evolution reaction [1]. Imec is pioneering the use of nanostructured electrodes for electrocatalytic reactions, where the dense arrangement of active sites has already shown decisive in boosting the activity in hydrogen evolution reaction and CO2 reduction.  

In this light, this research aims to develop a multiscale simulation framework that integrates Computational Fluid Dynamics (CFD) with reaction kinetics modeling to investigate the decomposition mechanisms of PFAS with nanomesh-based reactors [2]. The study will focus on

•  Modeling the transport and reactive behavior of PFAS-laden flow through nanomesh geometries.

• Simulating thermal and electrocatalytic decomposition using detailed reaction kinetics.

• Evaluating the influence of mesh topology, pore size, and surface chemistry on decomposition efficiency.

•  Validating simulation results against experimental data and optimizing reactor design for enhanced PFAS breakdown.

The outcome will contribute to the design of next-generation PFAS treatment technologies and provide insights into the interplay between fluid dynamics, surface reactions, and nanoscale geometry.