(544dk) First-Principles Study of Hydrogen Dissociation on Plutonium Hydride

Plutonium hydride is a metal solution that forms when plutonium is exposed to an excess of hydrogen gas. We investigate the properties of (100), (111), and (110) surfaces of PuH₂ using density functional theory with spin polarization. We compare the adsorption, dissociation, and diffusivity of hydrogen on these surfaces.

This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344. Document release number LLNL-ABS-749570.