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DOE OSTI · 2558181

Integrated Systems-to-Atoms (S2A) Framework for Designing Resilient and Efficient Hydrogen Infrastructure Solutions

Yuan, Mengyao [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000259234085)·Bucci, Giovanna [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)]·Chatterjee, Tanusree [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)]·Deo, Shyam [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)]·Kitchin, John R. [Carnegie Mellon Univ., Pittsburgh, PA (United States)] (ORCID:0000000326259232)·Laird, Carl D. [Carnegie Mellon Univ., Pittsburgh, PA (United States)] (ORCID:0000000184301561)·Li, Wenqin [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)] (ORCID:000000023026028X)·Moore, Thomas [Queensland University of Technology, Brisbane (Australia)] (ORCID:0000000308025547)·Myers, Corey [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000159655114)·Sun, Wenyu [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)] (ORCID:0000000235213327)·Sunshine, Ethan M. [Carnegie Mellon Univ., Pittsburgh, PA (United States)] (ORCID:0000000216369094)·Wang, Bo-Xun [Univ. of Wisconsin, Madison, WI (United States)] (ORCID:0009000676707696)·McNenly, Matthew J. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)]·Akhade, Sneha A. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)] (ORCID:0000000300242299)
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Abstract

The success of a future clean hydrogen infrastructure will depend on technology performance, operating conditions, and system configuration, which will be integrated to meet specific end-use requirements. We introduce a Systems-to-Atoms framework to cosimulate material, device, and system design for clean hydrogen storage and transport. Here we present a demonstration scenario in which hydrogen is distributed using a liquid organic hydrogen carrier to 700 bar refueling stations. Cross-scale analysis on hydrogen release at the refueling station reveals that while a high reaction pressure (up to 100 bar) may not enhance the catalyst performance, it can lead to system-level cost savings (up to 5% of total refueling station cost) due to savings in downstream gas compression. Further, a typically low-performing dehydrogenation catalyst material (e.g., copper) may be preferred over a high-performing catalyst (e.g., palladium) at different operating conditions when considering overall system affordability and supply chain resilience.

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08 HYDROGENCatalystsEnergy - Hydrogen, Materials science, Environmental sciencesHydrogenMaterialsOrganic acidsOrganic reactions

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Yuan, Mengyao [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000259234085), Bucci, Giovanna [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)], Chatterjee, Tanusree [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)], Deo, Shyam [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)], Kitchin, John R. [Carnegie Mellon Univ., Pittsburgh, PA (United States)] (ORCID:0000000326259232), Laird, Carl D. [Carnegie Mellon Univ., Pittsburgh, PA (United States)] (ORCID:0000000184301561), Li, Wenqin [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)] (ORCID:000000023026028X), Moore, Thomas [Queensland University of Technology, Brisbane (Australia)] (ORCID:0000000308025547), Myers, Corey [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)] (ORCID:0000000159655114), Sun, Wenyu [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)] (ORCID:0000000235213327), Sunshine, Ethan M. [Carnegie Mellon Univ., Pittsburgh, PA (United States)] (ORCID:0000000216369094), Wang, Bo-Xun [Univ. of Wisconsin, Madison, WI (United States)] (ORCID:0009000676707696), McNenly, Matthew J. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)], Akhade, Sneha A. [Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States). Laboratory for Energy Applications for the Future (LEAF)] (ORCID:0000000300242299). 2025-02-03. Integrated Systems-to-Atoms (S2A) Framework for Designing Resilient and Efficient Hydrogen Infrastructure Solutions. https://doi.org/10.1021/acs.energyfuels.4c05903

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