Trinity College Dublin (TCD) plays a key role in the PeCATHs project, applying advanced computational approaches and high-performance computing resources to the project. TCD participates in PeCATHs as part of Work Package 3 (WP3) which is focussed on the theoretical modelling of electrodes and reaction mechanisms.  

Recognized globally as Ireland’s foremost university, TCD was founded in 1592 and is today ranked 75th in the world according to the QS World University Rankings 2025. With a diverse student body of 18,000 undergraduates and postgraduates it also holds the #31 position among the ‘Most International Universities’ (Times Higher Education 2024). 

Within TCD, the Computational Chemistry Group, led by Professor Graeme Watson, is leading theoretical modelling efforts, bringing extensive experience in first-principles materials modelling to the project. Research in the Computational Chemistry group covers a wide range of topics including sustainability and energy materials, surface chemistry and catalysis and structure-property relationships. The group makes extensive use of high-performance computers to perform materials simulations, both at TCD and at national Irish facilities, modelling complex ionic and molecular systems. With this extensive experience, TCD is therefore well-placed to lead the modelling of solid-state electrode materials.

Modelling is essential for understanding and designing the materials used by PeCATHS. In close collaboration with partners at CIC energiGUNE, TCD constructs simulations of the (photo)electrocatalysts used by the experimental partners at UZH and UJI. This provides an atomic level picture of how the electrode surface behaves under experimental conditions, complimenting the experimental characterisation performed by ICN2. These models can also be used to predict the behaviour of small molecules interacting with the catalyst. By mapping out the PeCATHs reactions computationally, many potential electrode materials can be tested, and the optimum experimental conditions can be predicted. These results then inform the design of electrodes by UZH and UJI. The outputs from all experimental partners are used to improve and refine the models constructed in WP3, therefore the computational work is fully integrated with experiment.

Beyond the PeCATHs project, the calculations performed by TCD will result in a large amount of data on electrocatalyst behaviour. These will be used to develop data-driven insights into electrocatalyst materials, advancing our theoretical understanding and accelerating future development in electrocatalysis. Overall, TCD expertise in modelling solid-state surfaces at an atomic level significantly enhances the impact of the PeCATHs project, contributing towards a sustainable future.