TiN in Aqueous Environment: a Step Towards the Experimental Complexity

Catalysis has a key role in the green transition, it is fundamental in the majority of the industrial processes that we need to redefine in order to invert the trends in climate change. In this work we present a study on solvation of TiN bare surface. It is important to evaluate the dynamic effect of the solvent because its presence can change the shape and the structure of the active site and therefore its reactivity. To access these informations we rely on ab-initio molecular dynamics. This can lead to a deeper understanding of the TiN in aqueous environment which can be explained by the interactions between the catalyst’s surface and the solvent. In previous works it is demonstrated that TiN itself has an intrinsic reactivity for Hydrogen Evolution Reaction, opening the view to the world of Metal-Free Catalysts and this justifies the choice of the system in analysis. With this work we are not only describing novel catalyst’s behavior in aqueous environment, but also making a further step towards the experimental complexity in the delicate phase of the modeling.