Collaborative Research: ECO-CBET: Multi-scale design of liquid hydrogen carriers for spatio-temporal balancing of renewable energy systems

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The affordability of transporting and storing liquid petroleum products has facilitated worldwide accessibility to transportation fuels such as gasoline and diesel. Similarly, the widespread adoption of variable renewable energy to decarbonize the energy sector relies on developing cost-effective energy transportation and storage technologies. Employing hydrogen for storing and transporting variable renewable energy is a promising solution, but technological advancements are necessary to ensure economic viability. Two-way liquid organic hydrogen carriers (LOHCs) are organic molecules whose well-known reactions can be exploited to store hydrogen. LOHC-based hydrogen storage and transportation technologies require a global network of distributed processing sites where LOHCs are produced (at the hydrogen source) or consumed (where hydrogen or energy is in demand); molecules are transported between these sites. The choice of LOHC molecule impacts the reactions that can be used, processes that can be employed at the processing sites, and the economics and sustainability of the entire supply chain. Thus, designing LOHC-based technologies must consider the interdependent aspects holistically. Accordingly, this project seeks to accelerate the discovery of alternative high hydrogen capacity LOHCs that are cost-effective, safe, and environmentally sustainable. A multidisciplinary team with scientific expertise from the atomic/molecular to the global scale will tackle this complex multiscale challenge. Complementing this research, the team will train the next generation of STEM engineers from diverse backgrounds. The team will also mentor students from underrepresented groups through on-campus programs and local organizations, such as the Louis Stokes Alliance for Minority Participation (LSAMP) program and the American Indian Science and Engineering Society (AISES) student chapter. Additionally, the team will engage with an Alaskan village, leveraging the participation of a local educator, to demonstrate the advantages of next-generation variable renewable energy storage and transportation technologies.The central hypothesis of the research is that alcohol-based LOHCs such as ethanol can overcome the challenges of traditional carriers, including poor thermochemistry and low hydrogen capacity. To evaluate this hypothesis, the investigators will (1) rigorously evaluate the discharging and charging catalytic chemistries of ethanol LOHC, both thermochemically and electrochemically, (2) develop kinetic models of these reactions, and (3) leverage the kinetic models to assess the techno-economics and sustainability of deploying this LOHC system in a regional and global supply chain. Given the vast space of organic molecules and several types of acceptor-less dehydrogenation chemistries, many carriers and mixtures of carriers potentially exist. Systematically exploring this space is essential to discovering optimal, cost-effective, and environmentally benign carriers. Building on the insights from studying ethanol, the investigators will explore novel alternative alcohol-based LOHCs using a new chemistry-cognizant molecule discovery platform, experimentally validate top candidates, and evaluate the economics and environmental impacts of the leading candidates relative to ethanol and currently known LOHCs.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.