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Exascale for Energy

Renewable Fuels: Hydrogen

Molecular hydrogen (H2) is an energy carrier, not an energy source, but it can store energy for later use in both stationary and transportation applications. Hydrogen can be produced using a variety of domestically available sources including renewable solar, wind, and biomass resources, fossil fuels (such as natural gas and coal), and nuclear energy. In a fuel cell, the free energy associated with the formation reaction of water from hydrogen and oxygen is harnessed as electrical energy. Hydrogen can also be combusted in an internal combustion engine.

Advances in computational science are needed to accelerate the rate of discovery and implementation in all aspects of the future hydrogen energy economy. For example, fuel cell technologies require breakthroughs in catalysis, materials design and integration, and a deeper understanding of ion, electron, and molecular transport mechanisms. Computational models can accelerate experimental research and point the way to more efficient and less costly fuel cells.

Titanium carbide nanoparticle
Figure 21. Developing systems for high-density storage
of hydrogen is crucial to successful hydrogen technology deployment. The depicted Ti14C13 titanium carbide nanoparticle displays aspects of both hydrogen spillover and dihydrogen bonding, and can adsorb 68 hydrogen atoms for nearly 8% weight hydrogen storage.
Source: Y. Zhao et al., NREL

For hydrogen fuel to displace our reliance on petroleum, we need to develop methods to store hydrogen inexpensively in vehicles in a safe, convenient, compact, and lightweight package. The DOE has been supporting basic research (DOE Office of Science) and applied research (DOE Office of Energy Efficiency and Renewable Energy) to develop hydrogen storage systems that can be incorporated into vehicles that will be desirable to consumers, but the challenge of producing such systems has not yet been met.

Computation and theory have already played an important role in advancing next-generation, solid-state hydrogen storage options. For example, first-principles calculations have identified titanium carbide nanoparticles as a candidate hydrogen storage medium (Figure 21). However, much more needs to be done, as no storage method tested to date satisfies all of the requirements for efficiency, size, weight, cost, and safety for transportation vehicles. Computational science will play a critical role in advancing options such as metal hydrides, chemical hydrogen carriers, and sorption materials; but even physical storage methods would benefit from improved computational resources and techniques. For example, a better understanding of the mechanical properties of materials could lead to new, less expensive fibers or composites for containers that could store hydrogen via compression or liquefaction.

The hydrogen panel in the SC/EE workshop identified the following five priority research directions that cut across all hydrogen-related technologies. It is important to note that these priority research directions address core needs associated with specific underlying fundamental processes:

  • Rate processes in hydrogen production, storage, and use
  • Inverse materials and system design
  • Synthesis of targeted materials
  • Long-term behavior and lifetime simulation
  • Linking models and scales—from atoms to systems.


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