The expansion of the hydrogen economy is limited by the sluggish kinetics of the hydrogen evolution reaction (HER) for production of
hydrogen from water and of the oxygen reduction reaction (ORR) for the generation of energy from hydrogen. This limitation can only be
overcome by the use of Pt as catalyst and, thus, the search for efficient and affordable catalysts for the HER and ORR is a critical priority
to ensure the success of the hydrogen economy. Within this context, the project CATbyESE is aimed at developing a high-throughput
methodology based on the application of first principles calculations and artificial intelligence to discover new catalysts (or improve the
performance and / or selectivity of existing catalysts) by modifying the electronic structure through the application of elastic deformations.
The development of the methodology will be focused in intermetallic compounds for the HER and the ORR. The new catalysts candidates
will be manufactured by magnetron sputtering in the form of thin films (thickness <50 nm) on suitable substrates. In these films, intrinsic
elastic deformations will be introduced during the deposition process on substrates with different thermal expansion coefficients or by
means of heat treatments on thin films deposited in shape-memory alloys while extrinsic elastic deformations will be applied by deforming
the substrate/film with mechanical devices.
Finally, the electro-catalytic activity and urability of thin films for HER and ORR reactions will be determined via voltammetries and
impedance spectroscopy in an electrochemical cell capable of being coupled to mechanical testing units. To do this, mechanoelectrochemical cells will be designed and manufactured to carry out electrochemical experiments in situ while the coatings are subjected
to either intrinsic and/or extrinsic elastic deformations. If successful, the strategies and tools developed in this project can be applied latter
to many other catalytic processes of large industrial importance.