Proceedings of MATSUS Spring 2025 Conference (MATSUSSpring25)
Publication date: 16th December 2024
The electrochemical nitrogen reduction reaction (eNRR) offers a sustainable and low-carbon alternative to the conventional Haber–Bosch process for ammonia synthesis. While Haber–Bosch remains indispensable for producing over 175 million tonnes of ammonia annually for fertilizers and emerging energy applications, it requires extreme conditions—temperatures exceeding 400°C, pressures above 150 bar—and is responsible for significant CO₂ emissions, mostly because of the production of hydrogen gas via steam reforming. By contrast, inspired by nature’s nitrogenase enzyme, eNRR is designed to work under ambient conditions. However, despite significant efforts in computational and experimental research, eNRR has yet to achieve efficient ammonia synthesis due to challenges like the competing hydrogen evolution reaction (HER) and unfavourable nitrogen adsorption.
Transition metal nitrides (TMNs) as catalysts, leveraging the Mars-van Krevelen mechanism, have been studied as of late and showing some promise [1,2]. However, in this class of catalysts, the cases where NRR may be favoured over HER, the dissolution of metals into the solution presents itself as a problem instead [3]. To overcome these challenges, certain measures can be taken. A computational study on the promising vanadium nitride, mixed with oxygen (vanadium oxynitride, VON), has been done, focusing on improving stability of the active surface states, activity, and selectivity over hydrogen evolution [4]. We are presenting an expansion on this scheme and further computational investigation of VONs, focusing on the stability of the catalyst against dissolution. This study is conducted incollaboration with experimental researchers to ensure comprehensive validation and practical insights into the proposed catalytic systems.
Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or the European Health and Digital Executive Agency. Neither the European Union nor the granting authority can be held responsible for them. Grant Agreement N° 101084253.
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