May 5, 2016

Iridium Oxide Nanoparticles Used to Harvest Hydrogen

Posted by in categories: chemistry, nanotechnology, particle physics, space

Researchers from Argonne National Laboratory developed a first-principles-based, variable-charge force field that has shown to accurately predict bulk and nanoscale structural and thermodynamic properties of IrO2. Catalytic properties pertaining to the oxygen reduction reaction, which drives water-splitting for the production of hydrogen fuel, were found to depend on the coordination and charge transfer at the IrO2 nanocluster surface. Image: Courtesy of Maria Chan, Argonne National Laboratory

Iridium oxide (IrO2) nanoparticles are useful electrocatalysts for splitting water into oxygen and hydrogen — a clean source of hydrogen for fuel and power. However, its high cost demands that researchers find the most efficient structure for IrO2 nanoparticles for hydrogen production.

A study conducted by a team of researchers at the U.S. Department of Energy’s (DOE’s) Argonne National Laboratory, published in Journal of Materials Chemistry A, describes a new empirical interatomic potential that models the IrO2 properties important to catalytic activity at scales relevant to technology development. Also known as a force field, the interatomic potential is a set of values describing the relationship between structure and energy in a system based on its configuration in space. The team developed their new force field based on the MS-Q force field.

“Before, it was not possible to optimize the shape and size of a particle, but this tool enables us to do this,” says Maria Chan, assistant scientist at Argonne’s Center for Nanoscale Materials (CNM), a DOE Office of Science User Facility.

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