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

运输和储存液态石油产品的可负担性促进了世界范围内汽油和柴油等运输燃料的可及性。同样，广泛采用可变的可再生能源以使能源部门脱碳依赖于开发具有成本效益的能源运输和储存技术。利用氢来储存和运输可变的可再生能源是一个很有前途的解决方案，但技术进步是确保经济可行性的必要条件。双向液态有机氢载体（lohc）是一种有机分子，其众所周知的反应可以用来储存氢。基于lohc的氢储存和运输技术需要一个由分布式处理站点组成的全球网络，在这些站点中lohc的生产（在氢源处）或消费（在需要氢或能源的地方）；分子在这些位点之间运输。LOHC分子的选择影响可使用的反应，可在加工现场采用的工艺，以及整个供应链的经济性和可持续性。因此，设计基于lohc的技术必须从整体上考虑相互依赖的方面。因此，该项目旨在加速发现具有成本效益，安全性和环境可持续性的替代高氢容量lohc。一个拥有从原子/分子到全球尺度的科学专业知识的多学科团队将解决这一复杂的多尺度挑战。作为这项研究的补充，该团队将培训来自不同背景的下一代STEM工程师。该团队还将通过校园项目和当地组织，如路易斯·斯托克斯少数民族参与联盟（LSAMP）项目和美国印第安人科学与工程学会（AISES）学生分会，指导来自代表性不足群体的学生。此外，该团队将与阿拉斯加的一个村庄合作，利用当地教育工作者的参与，展示下一代可变可再生能源存储和运输技术的优势。该研究的核心假设是，乙醇等醇基lohc可以克服传统载体的挑战，包括热化学性能差和氢容量低。为了评估这一假设，研究人员将(1)严格评估乙醇LOHC的放电和充电催化化学，包括热化学和电化学，(2)开发这些反应的动力学模型，(3)利用动力学模型评估在区域和全球供应链中部署该LOHC系统的技术经济和可持续性。鉴于有机分子的广阔空间和几种类型的无受体脱氢化学反应，可能存在许多载体和载体混合物。系统地探索这一领域对于发现最优的、具有成本效益的、对环境无害的载体至关重要。在研究乙醇的基础上，研究人员将使用新的化学认知分子发现平台探索新的替代醇基lohc，实验验证最佳候选物，并评估相对于乙醇和目前已知的lohc的主要候选物的经济和环境影响。该奖项反映了美国国家科学基金会的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

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.