Publication date: 26th March 2026
The transition to a hydrogen-based energy economy requires catalytic materials that not only enable efficient green hydrogen production, but also leverage hydrogen as a sustainable chemical feedstock. Achieving this goal demands mechanistic insight, physically meaningful descriptors, and computational strategies that operate under realistic electrochemical conditions.
In this talk, I will discuss how reaction mechanisms and activity descriptors can guide the rational design of catalysts for both hydrogen evolution–coupled processes and hydrogen utilization reactions. Using the oxygen evolution reaction (OER) as a representative case, I will illustrate how scaling relations and mechanistic trends across molecular and heterogeneous catalysts can be embedded into automated computational workflows to accelerate the discovery of cost-effective materials for water electrolysis.[1–11]
I will then highlight the importance of modeling electrified solid–liquid interfaces under operando conditions. In electrochemical hydrogenation (ECH), the distribution and binding strength of surface hydrogen govern selectivity and determine competition with the hydrogen evolution reaction (HER).[12,13] By tailoring hydrogen surface coverages and interfacial properties, it is possible to promote selective hydrogenation in alkaline media using earth-abundant metals, offering a pathway to couple renewable hydrogen generation with sustainable chemical synthesis.
Overall, this work demonstrates how integrating mechanistic understanding, descriptor-based screening, and operando-aware modeling enables the rational design of catalytic systems for both hydrogen production and hydrogen-driven transformations.
Financial support from Taighde Éireann – Research Ireland is gratefully acknowledged under grant agreement numbers 21/FFP-A/9161 and 20/FFP-P/8740, and from the European Commission Horizon Europe Programme under grant agreement numbers 101191948 and 101126600.
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