Dissociative adsorption of hydrogen on the ZrB2(0001) surface

We have studied the dissociation of H2 on the ZrB2(0001) surface using density functional theory and reflection absorption infrared spectroscopy (RAIRS). Our results show that H2 readily dissociates on the Zr-terminated (0001) surface up to a H coverage of 1/2 ML. Furthermore, we show that H is very mobile on the surface and that it desorbs between 545 and 625 K. The calculated vibrational frequencies for the adsorbed H are in excellent agreement with our RAIRS measurements and with previously reported high resolution electron energy loss spectra.