Hydrogen storage materials

Home to some of the world’s most powerful supercomputers, LLNL is a leader in predictive modeling and simulation of materials and complex interfaces, accelerating the development of solid-state hydrogen storage.

Compact and less expensive hydrogen storage is needed

Hydrogen is a superb and flexible energy carrier that can be produced from conventional or renewable sources. However, storage of the gas requires high pressures and large volumes, limiting tank designs and requiring energy-intensive compression. Storing hydrogen in solid-state materials would lead to more compact and less expensive solutions, attracting use for fuel-cell vehicles, stationary hydrogen storage, and defense applications.

A related challenge is the development of hydrogen carriers, including liquids with high hydrogen content that can aid efficient and widespread distribution.

Models for storage materials

Nanoconfined lithium nitride shows promise as a fast and high-capacity hydrogen storage material. This rendering shows how hydrogen gas molecules (gray spheres) can be stored inside solid lithium nitride confined within a carbon shell. Rendering by Alexander Tokarev.

Coupled modeling, characterization, and synthesis activities at LLNL provide a critical asset for probing physical limitations in current systems and suggesting improvement strategies for future system design. Working with researchers across several national laboratories, our team focuses on multiscale modeling of materials and interfaces, aided by x-ray characterization and porous materials synthesis. We are developing an understanding of three classes of high-capacity storage and delivery solutions: metal hydrides, sorbents, and liquid hydrogen carriers.

We lead the modeling and simulation efforts within the Hydrogen Materials Advanced Research Consortium (HyMARC), which seeks to develop tools and understanding to accelerate the development of solid-state hydrogen storage. For metal hydrides, our team leverages LLNL’s high-performance computing capabilities to address three challenges in modeling solid-state hydrogen storage reactions:

  1. The development of “beyond-ideal” models that better approximate the real materials and their operating environments.
  2. The development of methods for integrating atomistic and continuum scales to understand the coupling between chemistry and phase evolution.
  3. The development of methods for tightly integrating modeling with atomic- and mesoscale characterization experiments.

In addition, we contribute to modeling efforts for sorbent materials for hydrogen storage, including development of higher-accuracy methods for simulating gas–surface interactions. Our activities also encompass liquid hydrogen carriers, for which LLNL simulates heterogeneous catalysts for hydrogen exchange under electrochemical and thermal cycling conditions.

Beyond modeling and simulation

We contribute to advanced characterization of metal hydrides and metal hydride encapsulants using synchrotron-based x-ray spectroscopy. These techniques are tightly coupled to large-scale simulations to aid in experimental interpretation and model construction. Our researchers develop protocols for chemical and structural tunability, leveraging LLNL’s expertise in the synthesis of porous carbon encapsulants and sorbents.

The research is sponsored by the Fuel Cell Technologies Office within the Department of Energy’s Office of Energy Efficiency and Renewable Energy.



Brandon profile picture

Brandon Wood

PI, technology lead

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Sneha Akhade

Ab initio simulations of hydrogen carrier catalysts

Alexander profile picture

Alexander Baker

X-ray spectroscopy of hydrides and sorbents

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Stanimir Bonev

Methods for thermodynamic analysis

Patrick profile picture

Patrick Campbell

Synthesis of encapsulants and sorbents

Tae Wook profile picture

Tae Wook Heo

Mesoscale simulations of microstructure evolution

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Shinyoung Kang

Ab initio simulations of thermodynamics

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Jon Lee

X-ray spectroscopy of hydrides and sorbents

Tadashi profile picture

Tadashi Ogitsu

Ab initio molecular dynamics simulations of interfaces

Keith Ray

Keith Ray

Ab initio simulations of interface chemistry and spectroscopy

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Sabrina Wan

Ab initio simulations of interface chemistry and spectroscopy

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