| Project Detail |
As climate is threatened by CO2 emissions from our fossil fuel-based economy, CO2 emissions must be cut and fossil fuels replaced. Green hydrogen is a promising energy vector for this purpose but its long-term storage and transportation is difficult. Instead, it can be converted to green liquid ammonia for easier handling and transport. The infrastructure for the large-scale production of ammonia at the million-ton level already exists, since ammonia is the second most-produced chemical in the world, acting as a building block for various chemicals. However, it is expected that wind and photovoltaic (PV) energy for water electrolysis to green hydrogen will be produced dispersed in remote places. Therefore, reactor concepts for the small-scale synthesis of ammonia at the place of power generation are urgently needed. The liquid ammonia produced in this way can be easily transported.The overall objective of this research project is to develop in a scientific bottom-up approach a breakthrough process for efficient decentralized production of green ammonia as a long-term storage for hydrogen at lower energy cost than the conventional methods. To this end, we will combine the following three concepts for the generation of green ammonia: 1) process intensification (in-situ ammonia removal by sorbents to go beyond the static equilibrium), 2) electrification (induction-based catalyst materials, powered by renewables), and 3) modularity. We will start with ruthenium-based catalysts due to their literature-known suitability for ammonia synthesis under mild conditions, but search for the optimal catalyst composition will be supported by a first-principles (density functional theory - DFT) computational catalyst screening based on the underlying atomistic level understanding of the process. Ru-doped pyrochlore and perovskite solid solutions will be prepared from which Ru nanoparticles will be generated by reductive exsolution. The Ru-based catalyst will be coupled with magnetic susceptors for inductive heating to boost ammonia productivity while lowering energy requirements. Supported metal halides will be developed as selective absorbent materials for in-situ ammonia separation from the effluents to drive the reaction beyond thermodynamic equilibrium limits. The combined catalyst-absorbent system will be used together with the inductive heating to test the feasibility of the reaction concept. Advanced characterization tools will be applied to establish a comprehensive structure-performance relationship for the developed materials. Based on the characterization data, a digital twin of the process will be programmed by modeling the relevant phenomena at all length scales, from the atomistic level up to the reactor scale. The digital twin will be used to design and optimize the reactor under dynamic conditions at the end of the project.The project will be conducted by the Group of Catalysis for Biofuels at EPFL, headed by Prof. Oliver Kröcher, and the group of Prof. Blaž Likozar, at the National Institute of Chemistry (NIC) in Slovenia. Prof. Oliver Kröcher will work together with Dr. Awais Naeem, an experienced material scientist in his research group, and one PhD student on the development of the catalyst, ammonia sorbent and inductively heatable material, whereas Prof. Blaž Likozar will work with Dr. Matej Huš (first-principles modeling specialist) and a new PhD student to provide the DFT calculations for the catalyst screening, the development of the digital twin and the model-based optimization of the process. Both groups will closely collaborate on the project according to their respective strengths and expertise. Namely, the reaction design at NIC depends on the characteristics of the developed materials at EPFL, which in turn are tailored based on the predictions of the DFT calculation at NIC, the results of the catalyst screening and the requirements of the process conditions. Hence, a constant interaction between both partners will be an integral part of the proposed project.Based on the timeliness of the topic (climate and energy crisis), the innovative research approach (model-guided catalyst discovery and inductive heating), the sound research plan and the expertise of the involved research groups, we are certain that the project will have a significant impact on both the advancement of science in the addressed fields and the supply of energy in a future renewable energy system. |
