The Center for Nanoscale Materials at Argonne National Laboratory (USA) has approved one research project entitled “Design of catalysts for the hydrogen evolution reaction by means of elastic strain engineering”. Pt is the best catalyst for the hydrogen evolution reaction, that plays key role in the production of hydrogen by dissociation of the water molecule. Nevertheless, the cost and availability of this precious metal hinders the industrial application of this technology. The objective of this investigation is to design new catalysts (based on transition metals or Pt-transition metal alloys) that can replace Pt as catalyst for the hydrogen evolution reaction. This objective will be achieved modifying the electronic structure of the catalysts by the application of large elastic strains. The design of the optimum catalysts will be achieved through a high-throughput strategy based on the combination of density functional theory calculations and neural networks to select the
combination of materials and strain state that improves the kinetics of the hydrogen evolution reaction. Once this strategy has been developed, it will open the path to select nanomaterials whose electronic structure can be modified by elastic strain engineering so they can be used catalysts in many other catalytic processes. The Center for Nanoscale Materials will provide 1.4 million hours of supercomputer CPU time to perform the first principles calculations.