Getting from H2O to hydrogen fuel

ALCF staff

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Producing hydrogen, a clean-burning alternative fuel, from water and sunlight almost sounds too good to be true.

But that’s the idea behind photoelectrochemical (PEC) cells, which use solar energy to trigger a chemical reaction that splits water (H2O) into hydrogen (H2) and oxygen (O2) gases. Specialized photoelectrode materials within the PEC cells act as a catalyst to drive the energy conversion process.

Research into PEC water splitting is still in its early stages, but the promising approach could lead to technology for sustainable and clean hydrogen production. The key challenge to developing scalable, commercially viable PEC cells is identifying stable photoelectrode materials that efficiently absorb solar energy and catalyze the water splitting process. Making the task even more difficult, the materials must also be cost-effective, earth-abundant, and non-toxic.

To help accelerate research and development efforts, Giulia Galli, a professor at the University of Chicago’s Institute for Molecular Engineering, is leading a project at the Argonne Leadership Computing Facility (ALCF), a DOE Office of Science user facility, to advance the understanding of PEC water splitting.

Galli is carrying out large-scale simulations on Mira, the ALCF’s 10-petaflops IBM Blue Gene/Q supercomputer, to model the physical and chemical processes occurring at the interface between solid photoelectrodes and electrolytes (water with dissolved salts, acids, and bases) at the microscopic scale. Her research team, in collaboration with Professor Francois Gygi at the University of California, Davis, is using a set of simulation programs as a computational s