Operando XPS for Accelerating Energy Materials Discovery for the Net Zero Transition

The net-zero transition requires us to completely change the way we generate, convert and store energy, alongside a transformation in our chemicals industry away from fossil fuel-based feedstocks. Central to achieving this, are catalysts – which increase the energy efficiency of a reaction without being consumed themselves. Not only will entirely new catalysts be needed for novel chemical processes, but the performance of existing catalysts for sustainable processes must be improved to be competitive with the fossil fuel-based alternatives. On top of this, many current catalysts are based on scarce and expensive platinum-group metals. It is therefore imperative to develop a new generation of catalysts which are active, selective, stable and, where possible, made from earth-abundant elements. This project thus addresses a key challenge in catalyst development: the need for widely accessible methods for observing how catalyst surfaces change with reaction conditions. The lack of such methods limits the extent to which we can apply fundamental understanding of surface catalysis to engineer improvements in performance. The business-as-usual approach to catalyst discovery continues to rely on trial-and-error, where composition is empirically optimised through repetitive testing. To meet our net-zero targets, and minimize the global temperature rises, we do not have time for such inefficient approaches and it is essential that we can rationally design and optimise catalysts, based on underpinning knowledge of their surface chemistry under reaction conditions. X-Ray Photoelectron Spectroscopy (XPS) is amongst the most powerful probes of surface composition and chemistry and is already widely used in industry and academia for the post-mortem study of catalysts and other energy materials. However, apart from at a small number of specialised facilities, XPS must be performed under high vacuum conditions, severely limiting its usefulness for understanding the state of catalysts in their operating environment. We have recently demonstrated a novel reaction cell approach which enables XPS to be performed on catalysts under realistic operating conditions, based on electron-transparent graphene windows. This project will move this technology from a proof-of-concept design used at synchrotron facilities, towards a robust, versatile and user-friendly platform which can be integrated into conventional lab-based XPS instruments. The main objectives are to: • Develop a scalable method for manufacturing electron-transparent graphene windows. • Implement thermocatalysis and electrocatalysis reaction cells, with integrated pumping, heating and gas/liquid delivery that can be incorporated into lab-based XPS systems. • Perform demonstration measurements on key stakeholders’ materials under both thermocatalytic and electrocatalytic conditions. • Produce licensable IP to de-risk commercialisation and explore exploitation opportunities. The wide availability of this capability to industrial and academic researchers will be disruptive to the process of catalyst discovery and optimisation by enabling direct observation of structure—function relationships. Rational design instead of trial-and-error will significantly accelerate the catalyst development process. Delivering this capability in the UK will be a clear advantage to our catalysis, chemicals and energy industries, helping us retain international leadership in decarbonisation, as well as benefitting other fields including batteries, sensing, and corrosion. Developing this technology in partnership with a UK-based instrument manufacturer will help retain the UK’s world-leading position in materials characterisation.