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Team
José Daniel Lago da Silva Neves Gouveia
Assistant Researcher
José R. B. Gomes
Principal ResearcherDescription
Ammonia (NH3) is a crucial chemical feedstock, widely used in fertilizers and industrial applications, and has recently gained attention as a potential hydrogen carrier [https://doi.org/10.1088/2515-7655/ac0d9f]. However, its large-scale production remains heavily reliant on the Haber-Bosch process (HBP) using Fe-supported catalysts, an energy-intensive method requiring high temperatures (>450 °C) and pressures (>100 bar) to overcome the strong triple bond in the N2 molecule. This process accounts for a significant portion of global energy consumption and greenhouse gas emissions, particularly when H2 is derived from fossil fuels, prompting the search for alternatives [https://doi.org/10.1016/j.jechem.2019.01.027].Nature provides an excellent source of inspiration for catalytic nitrogen fixation through nitrogenases, a class of metalloenzymes responsible for biological nitrogenreduction. These enzymes, which operate under ambient conditions, utilize active sites composed of iron-molybdenum-sulfur (FeMoS) clusters to facilitate the stepwise conversion of N2 to NH3. In extreme Mo conditions, bacteria rely in vanadium (FeVS, e.g. PDB ID: 7AIZ) or, less common, Fe only (FeS, e.g. PDB ID: 8BOQ). By drawing from the architecture of nitrogenases, we propose investigating MXenes, a novel class of two-dimensional (2D) materials, as promising platforms for nitrogen fixation.Project MINIONS will employ density functional theory (DFT) to investigate M2CT2 MXenes as hosts for few-atom catalysts. DFT simulations will provide detailed insights into the thermodynamics and kinetics of nitrogen adsorption, activation, and subsequent hydrogenation on these materials. By mapping energy profiles along the reaction pathways we will identify optimal reaction mechanisms and key descriptors governing catalytic efficiency. The insights gained could guide future efforts in advancing alternative NH3 synthesis technologies.
Coordinator
Coordination
Universidade de Aveiro (UA)
Sponsors
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