Author/Authors :
Barbara J. Walkosz، نويسنده , , Weronika and Manandhar، نويسنده , , Kedar and Trenary، نويسنده , , Michael and Otani، نويسنده , , Shigeki and Zapol، نويسنده , , Peter، نويسنده ,
Abstract :
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.
