In silico design of boron-based catalysts for sustainable N ₂ capture and ammonia production Felipe Fantuzzi University of Kent, UK The Haber-Bosch process has played a pivotal role in agricultural and industrial sectors by enabling the production of ammonia (NH 3 ) through the capture and conversion of nitrogen gas (N 2 ). However, the energy- intensive nature of the Haber-Bosch process, coupled with its heavy reliance on fossil fuels for hydrogen production, contributes significantly to greenhouse gas emissions. Moreover, the process requires high temperatures and pressures, which further escalates its energy consumption and carbon footprint. In light of these issues, there is an urgent need to explore more sustainable alternatives for N 2 capture and NH 3 production. In this work 1 , we harness the power of computational chemistry to craft boron-based systems capable of potentially engaging N 2 at room temperature and catalysing its reduction to NH 3 , alluding to the inherent advantages of boron, a relatively abundant main group element in Earth's crust. While boron-based compounds known as borylenes have previously demonstrated reactivity toward N 2 [2,3], their application has been primarily confined to stoichiometric processes, rather than catalytic ones. Our investigations unveiled the existence of promising borylene-N 2 adducts characterised by remarkably low activation barriers, thus underscoring their potential not only for N 2 capture but also for its catalytic conversion into NH 3 . Furthermore, we uncovered a direct correlation between the energy released during this process and the charge on the boron atom, offering a novel avenue for designing boron-based materials with multifaceted applications, including sustainable ammonia production and small-molecule activation. This research aligns with sustainable development goals by aiming to reduce the environmental impact of essential industrial processes while ensuring a secure supply of ammonia for global food
production. References
1. F. Fantuzzi, R. Moral, R. D. Dewhurst, H. Braunschweig and A. K. Phukan, Chem. Eur. J. , 2022, 28 , e202104123. 2. M.-A. Légaré, G. Bélanger-Chabot, R. D. Dewhurst, E. Welz, I. Krummenacher, B. Engels and H. Braunschweig, Science , 2018, 359 , 896–900. 3. M.-A. Légaré, G. Bélanger-Chabot, M. Rang, R. D. Dewhurst, I. Krummenacher, R. Bertermann and H. Braunschweig, Nat. Chem. , 2020, 12 , 1076–1080.
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