Hydrogen production

Materials scientists at LLNL are integrating high-fidelity simulations, high-performance computing, and in situ experiments to accelerate materials development for hydrogen production.

The rise of hydrogen fuel

Hydrogen is the most abundant element in the universe and a basic component of water, along with oxygen. Hydrogen can be used as a clean fuel in fuel cells, which produce power with only water and heat as byproducts, and the market for hydrogen fuel cell vehicles has been steadily growing.

Though hydrogen can be produced from multiple sources, researchers aim to make it from only water and sunlight. The main challenge to this approach is simultaneously improving the stability and efficiency of the device that performs the task, as many of the most efficient photoabsorbing materials, such as silicon and indium phosphide, are often unstable under photoelectrochemical operating conditions.

Integrating simulation and experiments for materials design

Hydrogen gas bubbles
Hydrogen gas bubbles evolve from water at tantalum disulfide electrocatalyst surfaces. Catalytic activity in layered metal dichalcogenides like these is usually limited to edges, but this work reports new materials that also can generate hydrogen at the surfaces. Image by Ryan Chen/LLNL.

With support from the Hydrogen Advanced Water Splitting Materials Consortium (HydroGEN), we have developed and applied novel simulation and modeling techniques to understand and accelerate materials development for hydrogen production. Within HydroGEN, we lead several modeling and simulation efforts, where we have largely focused on advancing the understanding of complex materials interfaces relevant for hydrogen production.

Our team leverages LLNL’s high-performance computing capabilities to address the main challenges in advancing materials for hydrogen production. In particular, we seek to develop:

  1. Novel simulation techniques for elucidating the interplay and coupling between chemistry, electronic structure, and catalytic activities.
  2. Methods for integrating atomistic and mesoscale modeling and characterization experiments.
  3. Fundamental understanding of physicochemical processes that govern the efficiency and stability of materials for hydrogen production under operating conditions.

Our efforts are highly integrated with characterization and synthesis activities at LLNL, as well as those at several global universities and other national laboratories. For example, our researchers, along with colleagues at Notre Dame University and Lawrence Berkeley National Laboratory, have developed an integrated theory–experiment technique to interrogate chemistry at solid/liquid interfaces. This technique has been applied to understand oxides formed on gallium phosphide and indium phosphide surfaces under conditions relevant to photoelectrochemical hydrogen production.

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



Tadashi profile picture

Tadashi Ogitsu

PI, technology lead

Brandon profile picture

Brandon Wood

PI, atomistic simulations

Tae Wook profile picture

Tae Wook Heo

Mesoscale simulations of microstructure evolution

Tuan Anh profile picture

Tuan Anh Pham

Atomistic simulations of materials interfaces

no profile picture

Joel Varley

Atomistic simulations of semiconductors

Learn more about hydrogen production