Acceleration med Beräknings Design: Ekonomiska Elektrokatalysatorer för Ammoniak Produktion

Ammonia is an essential feedstock for producing fertilizers, pharmaceuticals, and other chemicals in both industry and agriculture. As such, it is imperative to build cost-effective strategies to replace traditional nitrogen fixation process.

The electrochemical nitrogen reduction reaction (e-NRR) driven by economic catalysts is a promising strategy due to its efficiency, cleanliness, and sustainability. However, the conventional approach for discovering new catalysts relies on trial-and-error methods.

Additionally, there is currently a lack of demonstrated examples for the computational design of e-NRR devices to achieve practical applications.

Therefore, the primary purpose of this project is to develop streamlined computational methods and models to rationalize the key features driving the design of cost-effective e-NRR catalysts with high selectivity and reactivity.

These predicted promising catalysts will be validated through interdisciplinary partnerships and utilized to engineer devices for e-NRR.To successfully achieve this objective, the research program is well organized with four work packages: model and catalyst design, method/protocol development and catalyst validation, device design, and development of dataset repository.

The success of the research will greatly expand the state-of-the-art in computational modelling, electrocatalysis, and ammonia production.