Energetics of Hydrogen Interactions on Hexaboride Surfaces: Experimental results and insights from DFT and CPMD Calculations


We discuss ab initio modeling results on the interaction of hydrogen on metal hexaboride surfaces. We quantify energies of absorption and discuss the mechanims observed from CPMD calculations including chemi- and physi-sorption phenomena depending the type of surface of the hexaboride material. We also presesent basic experimental characterization of the surface.

La Jolla, CA