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cross-cutting, and hence also relevant for thermal N2 reduction. Theoretical simulations will need to simulate N2 reduction and H2 evolution on the materials of interest at different pH values in aqueous solutions, as well as in non-aqueous solvents, including the calculation of transition states. Data-driven materials and interface models will also need to be developed, guided by physical insights (see Section 8). • Elucidating parameters for controlling selectivity: suppressing H2 evolution and enhancing N2 reduction. Aside from elucidating the composition and structure of the electrocatalyst mate- rial and the active site, N2 electroreduction research requires concerted efforts to elucidate the role of proton, electron, and N2 transport in influencing the dominant reaction mechanism [15]. New materials discovery Engineering an electrochemical N2 reduction process that approaches the performance of the ni- trogenase enzyme (see Figure 5.4) requires exploring new electrodes (catalysts), electrolytes, and electrolyte additives and combinations thereof. This process may be accelerated using a fully au- tonomous materials discovery platform (see Section 8). Non-metallic catalysts, such as nitrides, oxides, and sulfides may be able to escape some of the constraints shown in Figures 5.5 and 5.6. We anticipate that optimal catalysts may emulate nitrogenase through the following characteristics [7, 15]: • Restricted access to protons and electrons, preventing hydrogen adsorption but facilitating N2 adsorption • Surrounding of the metal dimer at the catalytically active centre with an inert substrate • Dynamic adsorption and desorption of sulfur-containing adsorbates to facilitate N2 adsorption Development of tailored synthesis and characterization methods may be necessary. For in- stance, special measures may be needed to prevent air-induced deactivation of the highly reactive surfaces that are capable of activating N2 under ambient conditions. The platforms and infrastructure developed above should eventually be applied to more novel approaches, including solid-state proton conductors, electrochemical promotion, plasma catalysis, and photocatalytic and sonochemical systems. 5.4 Conclusion The Haber-Bosch process for ammonia synthesis is arguably the most important inventions of the 20th century: by enabling the large scale production of fertilisers, it sustained the enormous increase 57PDF Image | sustainable production of fuels and chemicals
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